ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate

C26H27ClN4O4 — CID 68967950

IUPACethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCC(C)(C)O)cc1
InChIInChI=1S/C26H27ClN4O4/c1-5-35-25(33)23-21(16(2)31(30-23)20-11-10-19(14-28)22(27)13-20)12-17-6-8-18(9-7-17)24(32)29-15-26(3,4)34/h6-11,13,34H,5,12,15H2,1-4H3,(H,29,32)
InChIKeyGTHCFANXIJELST-UHFFFAOYSA-N
MW494.98 g/mol
LogP3.97
Rot. Bonds8

About ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate

ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate (PubChem CID 68967950) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate
PubChem CID68967950
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC Nameethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCC(C)(C)O)cc1
InChIInChI=1S/C26H27ClN4O4/c1-5-35-25(33)23-21(16(2)31(30-23)20-11-10-19(14-28)22(27)13-20)12-17-6-8-18(9-7-17)24(32)29-15-26(3,4)34/h6-11,13,34H,5,12,15H2,1-4H3,(H,29,32)
InChIKeyGTHCFANXIJELST-UHFFFAOYSA-N
XLogP3.97
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

[(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate
CID 89143219
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836
2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile
CID 143869310
ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate
CID 46082575
2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile
CID 68967000
ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate
CID 84760313
5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
CID 89143223
2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 68997402
N-(2-aminoethyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 84613589
ethyl 1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxylate
CID 24822410
methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate
CID 107346194
N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 155022665

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate (CID 68967950) is ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCC(C)(C)O)cc1.
What is the InChIKey of ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is GTHCFANXIJELST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-5-35-25(33)23-21(16(2)31(30-23)20-11-10-19(14-28)22(27)13-20)12-17-6-8-18(9-7-17)24(32)29-15-26(3,4)34/h6-11,13,34H,5,12,15H2,1-4H3,(H,29,32).
What are the key properties of ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate?
ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 494.98 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 68967950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).