[(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate

C16H17ClN4O4 — CID 175527598

IUPAC[(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate
SMILESCc1cc(NC(=O)c2cc(Cl)ccc2CC(=O)[C@H](C)OC(N)=O)n[nH]1
InChIInChI=1S/C16H17ClN4O4/c1-8-5-14(21-20-8)19-15(23)12-7-11(17)4-3-10(12)6-13(22)9(2)25-16(18)24/h3-5,7,9H,6H2,1-2H3,(H2,18,24)(H2,19,20,21,23)/t9-/m0/s1
InChIKeyBCKSSCCQZMXYEY-VIFPVBQESA-N
MW364.79 g/mol
LogP2.22
Rot. Bonds6

About [(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate

[(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate (PubChem CID 175527598) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is [(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate
PubChem CID175527598
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC Name[(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate
SMILESCc1cc(NC(=O)c2cc(Cl)ccc2CC(=O)[C@H](C)OC(N)=O)n[nH]1
InChIInChI=1S/C16H17ClN4O4/c1-8-5-14(21-20-8)19-15(23)12-7-11(17)4-3-10(12)6-13(22)9(2)25-16(18)24/h3-5,7,9H,6H2,1-2H3,(H2,18,24)(H2,19,20,21,23)/t9-/m0/s1
InChIKeyBCKSSCCQZMXYEY-VIFPVBQESA-N
XLogP2.22
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 47404950
5-amino-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 55260016
4-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carboxamide
CID 103872553
2-hydroxy-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 60975112
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 46860354
3-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2-carboxamide
CID 110474752
2-N,6-N-bis(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-dicarboxamide
CID 12073846
5-amino-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2-carboxamide
CID 81316584
5-amino-2-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 63819398
(E)-3-(4-chlorophenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 55028215
2-amino-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 63819395
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860573

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate?
The IUPAC name of [(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate (CID 175527598) is [(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate.
What is the SMILES notation for [(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate?
The canonical SMILES for [(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate is Cc1cc(NC(=O)c2cc(Cl)ccc2CC(=O)[C@H](C)OC(N)=O)n[nH]1.
What is the InChIKey of [(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate?
The InChIKey is BCKSSCCQZMXYEY-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17ClN4O4/c1-8-5-14(21-20-8)19-15(23)12-7-11(17)4-3-10(12)6-13(22)9(2)25-16(18)24/h3-5,7,9H,6H2,1-2H3,(H2,18,24)(H2,19,20,21,23)/t9-/m0/s1.
What are the key properties of [(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate?
[(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate has a molecular weight of 364.79 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate is sourced from PubChem (CID 175527598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).