4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide

C17H21BrClN5O2 — CID 59773485

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCCN(C)C[C@@H](C)NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br
InChIInChI=1S/C17H21BrClN5O2/c1-4-24(3)9-10(2)20-17(26)14-13(18)15(23-22-14)21-16(25)11-7-5-6-8-12(11)19/h5-8,10H,4,9H2,1-3H3,(H,20,26)(H2,21,22,23,25)/t10-/m1/s1
InChIKeyNGCISURWYSOSIB-SNVBAGLBSA-N
MW442.75 g/mol
LogP3.15
Rot. Bonds7

About 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 59773485) has the molecular formula C17H21BrClN5O2 and a molecular weight of 442.75 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID59773485
Molecular FormulaC17H21BrClN5O2
Molecular Weight442.75 g/mol
Exact Mass441.06
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCCN(C)C[C@@H](C)NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br
InChIInChI=1S/C17H21BrClN5O2/c1-4-24(3)9-10(2)20-17(26)14-13(18)15(23-22-14)21-16(25)11-7-5-6-8-12(11)19/h5-8,10H,4,9H2,1-3H3,(H,20,26)(H2,21,22,23,25)/t10-/m1/s1
InChIKeyNGCISURWYSOSIB-SNVBAGLBSA-N
XLogP3.15
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.75
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide (CID 59773485) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide is CCN(C)C[C@@H](C)NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is NGCISURWYSOSIB-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H21BrClN5O2/c1-4-24(3)9-10(2)20-17(26)14-13(18)15(23-22-14)21-16(25)11-7-5-6-8-12(11)19/h5-8,10H,4,9H2,1-3H3,(H,20,26)(H2,21,22,23,25)/t10-/m1/s1.
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 442.75 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 59773485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).