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

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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).