4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate

C55H56Cl5N17O6 — CID 159066342

IUPAC4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)n[nH]c1C.CCOC(=O)c1c(C)nn(-c2cc(Cc3[nH]nc(-c4ccccc4)c3Cl)ncn2)c1C.CCOC(=O)c1c(C)nn(-c2cc(Cl)ncn2)c1C.Clc1cc(Cl)ncn1.Nc1n[nH]c(-c2ccccc2)c1Cl
InChIInChI=1S/C22H21ClN6O2.C12H13ClN4O2.C9H8ClN3.C8H12N2O2.C4H2Cl2N2/c1-4-31-22(30)19-13(2)28-29(14(19)3)18-11-16(24-12-25-18)10-17-20(23)21(27-26-17)15-8-6-5-7-9-15;1-4-19-12(18)11-7(2)16-17(8(11)3)10-5-9(13)14-6-15-10;10-7-8(12-13-9(7)11)6-4-2-1-3-5-6;1-4-12-8(11)7-5(2)9-10-6(7)3;5-3-1-4(6)8-2-7-3/h5-9,11-12H,4,10H2,1-3H3,(H,26,27);5-6H,4H2,1-3H3;1-5H,(H3,11,12,13);4H2,1-3H3,(H,9,10);1-2H
InChIKeyJZCDYBBQKCUEMW-UHFFFAOYSA-N
MW1228.43 g/mol
LogP11.50
Rot. Bonds12

About 4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate

4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate (PubChem CID 159066342) has the molecular formula C55H56Cl5N17O6 and a molecular weight of 1228.43 g/mol. Its IUPAC name is 4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
PubChem CID159066342
Molecular FormulaC55H56Cl5N17O6
Molecular Weight1228.43 g/mol
Exact Mass1225.30
IUPAC Name4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)n[nH]c1C.CCOC(=O)c1c(C)nn(-c2cc(Cc3[nH]nc(-c4ccccc4)c3Cl)ncn2)c1C.CCOC(=O)c1c(C)nn(-c2cc(Cl)ncn2)c1C.Clc1cc(Cl)ncn1.Nc1n[nH]c(-c2ccccc2)c1Cl
InChIInChI=1S/C22H21ClN6O2.C12H13ClN4O2.C9H8ClN3.C8H12N2O2.C4H2Cl2N2/c1-4-31-22(30)19-13(2)28-29(14(19)3)18-11-16(24-12-25-18)10-17-20(23)21(27-26-17)15-8-6-5-7-9-15;1-4-19-12(18)11-7(2)16-17(8(11)3)10-5-9(13)14-6-15-10;10-7-8(12-13-9(7)11)6-4-2-1-3-5-6;1-4-12-8(11)7-5(2)9-10-6(7)3;5-3-1-4(6)8-2-7-3/h5-9,11-12H,4,10H2,1-3H3,(H,26,27);5-6H,4H2,1-3H3;1-5H,(H3,11,12,13);4H2,1-3H3,(H,9,10);1-2H
InChIKeyJZCDYBBQKCUEMW-UHFFFAOYSA-N
XLogP11.50
TPSA303.94 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.43
LogP ≤ 511.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate with MolForge

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Related Compounds

Ethyl 1-[6-[(4-chloro-1-methyl-3-phenylpyrazol-5-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 134439993
Ethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 134440666
Ethyl 1-[6-[[5-(4-chlorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 142754033
Ethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 142754111
ethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate
CID 134439942
ethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 134440637
ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 157483226
butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile
CID 158046980
methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-3-methyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[4-[5-amino-4-[(4-methoxycarbonyl-1H-pyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate
CID 158882688
Methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
CID 159387426

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate?
The IUPAC name of 4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate (CID 159066342) is 4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for 4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for 4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C)n[nH]c1C.CCOC(=O)c1c(C)nn(-c2cc(Cc3[nH]nc(-c4ccccc4)c3Cl)ncn2)c1C.CCOC(=O)c1c(C)nn(-c2cc(Cl)ncn2)c1C.Clc1cc(Cl)ncn1.Nc1n[nH]c(-c2ccccc2)c1Cl.
What is the InChIKey of 4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate?
The InChIKey is JZCDYBBQKCUEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2.C12H13ClN4O2.C9H8ClN3.C8H12N2O2.C4H2Cl2N2/c1-4-31-22(30)19-13(2)28-29(14(19)3)18-11-16(24-12-25-18)10-17-20(23)21(27-26-17)15-8-6-5-7-9-15;1-4-19-12(18)11-7(2)16-17(8(11)3)10-5-9(13)14-6-15-10;10-7-8(12-13-9(7)11)6-4-2-1-3-5-6;1-4-12-8(11)7-5(2)9-10-6(7)3;5-3-1-4(6)8-2-7-3/h5-9,11-12H,4,10H2,1-3H3,(H,26,27);5-6H,4H2,1-3H3;1-5H,(H3,11,12,13);4H2,1-3H3,(H,9,10);1-2H.
What are the key properties of 4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate?
4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate has a molecular weight of 1228.43 g/mol, XLogP of 11.50, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-phenyl-1H-pyrazol-3-amine;4,6-dichloropyrimidine;ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate;ethyl 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carboxylate;ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 159066342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).