ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C23H22ClFN6O2 — CID 149396498

IUPACethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Cc3c(Cl)c(-c4ccc(F)cc4)nn3C)ncn2)c1C
InChIInChI=1S/C23H22ClFN6O2/c1-5-33-23(32)20-13(2)28-31(14(20)3)19-11-17(26-12-27-19)10-18-21(24)22(29-30(18)4)15-6-8-16(25)9-7-15/h6-9,11-12H,5,10H2,1-4H3
InChIKeyYOOCNXZAOCUKAK-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.24
Rot. Bonds6

About ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 149396498) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID149396498
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Nameethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Cc3c(Cl)c(-c4ccc(F)cc4)nn3C)ncn2)c1C
InChIInChI=1S/C23H22ClFN6O2/c1-5-33-23(32)20-13(2)28-31(14(20)3)19-11-17(26-12-27-19)10-18-21(24)22(29-30(18)4)15-6-8-16(25)9-7-15/h6-9,11-12H,5,10H2,1-4H3
InChIKeyYOOCNXZAOCUKAK-UHFFFAOYSA-N
XLogP4.24
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 158985140
ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-pyridin-4-ylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 160680553
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine
CID 159575169
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-[[1-(cyclopropylmethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]methyl]pyrimidine
CID 158868324
4-(3,5-dimethylpyrazol-1-yl)-6-[[5-(4-fluorophenyl)-4-methoxy-2-methylpyrazol-3-yl]methyl]pyrimidine
CID 160979710
4-[4-methoxy-5-[[6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 148787519
1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-ol
CID 159366458
ethyl 1-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 137305516
2-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol
CID 146922381
4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine
CID 159989154
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
4-[4-(cyclopropylmethoxy)-3,5-dimethylpyrazol-1-yl]-6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]methyl]pyrimidine
CID 159572700

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 149396498) is ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Cc3c(Cl)c(-c4ccc(F)cc4)nn3C)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is YOOCNXZAOCUKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-5-33-23(32)20-13(2)28-31(14(20)3)19-11-17(26-12-27-19)10-18-21(24)22(29-30(18)4)15-6-8-16(25)9-7-15/h6-9,11-12H,5,10H2,1-4H3.
What are the key properties of ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 468.92 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 149396498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).