N-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide

C18H21BrClN5O2 — CID 59773409

IUPACN-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)N[C@@H]2CCCCNC2)c(Br)c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H21BrClN5O2/c1-25-16(23-17(26)12-7-2-3-8-13(12)20)14(19)15(24-25)18(27)22-11-6-4-5-9-21-10-11/h2-3,7-8,11,21H,4-6,9-10H2,1H3,(H,22,27)(H,23,26)/t11-/m1/s1
InChIKeyWTWNCZPBWWSNBV-LLVKDONJSA-N
MW454.76 g/mol
LogP2.96
Rot. Bonds4

About N-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide

N-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide (PubChem CID 59773409) has the molecular formula C18H21BrClN5O2 and a molecular weight of 454.76 g/mol. Its IUPAC name is N-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide
PubChem CID59773409
Molecular FormulaC18H21BrClN5O2
Molecular Weight454.76 g/mol
Exact Mass453.06
IUPAC NameN-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)N[C@@H]2CCCCNC2)c(Br)c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H21BrClN5O2/c1-25-16(23-17(26)12-7-2-3-8-13(12)20)14(19)15(24-25)18(27)22-11-6-4-5-9-21-10-11/h2-3,7-8,11,21H,4-6,9-10H2,1H3,(H,22,27)(H,23,26)/t11-/m1/s1
InChIKeyWTWNCZPBWWSNBV-LLVKDONJSA-N
XLogP2.96
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.76
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide
CID 58770197
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CID 11432555
2-chloro-N-cycloheptylbenzamide;pyrrolidine
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N-(azepan-3-yl)-3-chloropyridine-4-carboxamide
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4-bromo-2-chloro-N-piperidin-3-ylbenzamide
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3-bromo-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
CID 107520277
N-(azepan-3-yl)-3-bromo-2-fluorobenzamide
CID 107956133
N-[(3R)-piperidin-3-yl]-2-(1,2,4-triazol-4-yl)benzamide
CID 74233718
2-amino-N-piperidin-3-ylbenzamide
CID 70159342
2,6-dichloro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428069
5-chloro-1-methyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 115044845

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide (CID 59773409) is N-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide is Cn1nc(C(=O)N[C@@H]2CCCCNC2)c(Br)c1NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide?
The InChIKey is WTWNCZPBWWSNBV-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21BrClN5O2/c1-25-16(23-17(26)12-7-2-3-8-13(12)20)14(19)15(24-25)18(27)22-11-6-4-5-9-21-10-11/h2-3,7-8,11,21H,4-6,9-10H2,1H3,(H,22,27)(H,23,26)/t11-/m1/s1.
What are the key properties of N-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide?
N-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide has a molecular weight of 454.76 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-azepan-3-yl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 59773409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).