methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate

C17H19N5O4 — CID 155141245

IUPACmethyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C)c2)c1
InChIInChI=1S/C17H19N5O4/c1-11-6-13(5-4-12(11)7-18)20-15(23)17(2,25)10-22-9-14(8-19-22)21-16(24)26-3/h4-6,8-9,25H,10H2,1-3H3,(H,20,23)(H,21,24)/t17-/m0/s1
InChIKeyURKQPXMVIPLEFB-KRWDZBQOSA-N
MW357.37 g/mol
LogP1.63
Rot. Bonds5

About methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate

methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate (PubChem CID 155141245) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate
PubChem CID155141245
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Namemethyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C)c2)c1
InChIInChI=1S/C17H19N5O4/c1-11-6-13(5-4-12(11)7-18)20-15(23)17(2,25)10-22-9-14(8-19-22)21-16(24)26-3/h4-6,8-9,25H,10H2,1-3H3,(H,20,23)(H,21,24)/t17-/m0/s1
InChIKeyURKQPXMVIPLEFB-KRWDZBQOSA-N
XLogP1.63
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-acetamidopyrazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 155141342
3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 137405489
(2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane
CID 157246089
(2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide
CID 145417366
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide
CID 159195291
3-(4-cyanopyrazol-1-yl)-N-(2-cyanopyrimidin-5-yl)-2-hydroxy-2-methylpropanamide
CID 166772687
N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 59645509
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide
CID 166780003
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[7-(trifluoromethyl)indazol-2-yl]propanamide
CID 126537651
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 161391813
(2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 167451822
methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate
CID 68958667

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate?
The IUPAC name of methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate (CID 155141245) is methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate?
The canonical SMILES for methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate is COC(=O)Nc1cnn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C)c2)c1.
What is the InChIKey of methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate?
The InChIKey is URKQPXMVIPLEFB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-11-6-13(5-4-12(11)7-18)20-15(23)17(2,25)10-22-9-14(8-19-22)21-16(24)26-3/h4-6,8-9,25H,10H2,1-3H3,(H,20,23)(H,21,24)/t17-/m0/s1.
What are the key properties of methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate?
methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate has a molecular weight of 357.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 155141245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).