N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide

C19H15BrClN5O3 — CID 11213709

IUPACN-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESNC(=O)[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1
InChIInChI=1S/C19H15BrClN5O3/c20-13-15(19(29)23-14(16(22)27)10-6-2-1-3-7-10)25-26-17(13)24-18(28)11-8-4-5-9-12(11)21/h1-9,14H,(H2,22,27)(H,23,29)(H2,24,25,26,28)/t14-/m0/s1
InChIKeyJDOJRBSFBMFXGU-AWEZNQCLSA-N
MW476.72 g/mol
LogP3.03
Rot. Bonds6

About N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide

N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 11213709) has the molecular formula C19H15BrClN5O3 and a molecular weight of 476.72 g/mol. Its IUPAC name is N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
PubChem CID11213709
Molecular FormulaC19H15BrClN5O3
Molecular Weight476.72 g/mol
Exact Mass475.00
IUPAC NameN-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESNC(=O)[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1
InChIInChI=1S/C19H15BrClN5O3/c20-13-15(19(29)23-14(16(22)27)10-6-2-1-3-7-10)25-26-17(13)24-18(28)11-8-4-5-9-12(11)21/h1-9,14H,(H2,22,27)(H,23,29)(H2,24,25,26,28)/t14-/m0/s1
InChIKeyJDOJRBSFBMFXGU-AWEZNQCLSA-N
XLogP3.03
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.72
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-3-carboxamide
CID 11214480
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-(1-methyl-4-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 9804704
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 11224694
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-[(dimethylamino)carbonyl]propyl]-1H-pyrazole-3-carboxamide
CID 11259614
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-methyl-2-oxo-2-(1-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 11317669
4-chloro-5-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-3-carboxamide
CID 11326315
4-bromo-5-[(2-chlorobenzoyl)amino]-N-4-pyridinyl-1H-pyrazole-3-carboxamide
CID 11373520
(S)-alpha-[[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]carbonyl]amino]benzeneacetic acid methyl ester
CID 11375297
4-bromo-5-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-3-carboxamide
CID 11452874
rac-4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-1H-pyrazole-3-carboxamide
CID 11478717
(R)-4-bromo-5-(2-chlorobenzamido)-N-(2-oxoazepan-3-yl)-1H-pyrazole-3-carboxamide
CID 23630509
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-3-carboxamide
CID 23630510

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide (CID 11213709) is N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide is NC(=O)[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1.
What is the InChIKey of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is JDOJRBSFBMFXGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H15BrClN5O3/c20-13-15(19(29)23-14(16(22)27)10-6-2-1-3-7-10)25-26-17(13)24-18(28)11-8-4-5-9-12(11)21/h1-9,14H,(H2,22,27)(H,23,29)(H2,24,25,26,28)/t14-/m0/s1.
What are the key properties of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 476.72 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 11213709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).