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

C18H21BrClN5O2 — CID 11385508

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCC(CN(C)C1CC1)NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br
InChIInChI=1S/C18H21BrClN5O2/c1-10(9-25(2)11-7-8-11)21-18(27)15-14(19)16(24-23-15)22-17(26)12-5-3-4-6-13(12)20/h3-6,10-11H,7-9H2,1-2H3,(H,21,27)(H2,22,23,24,26)
InChIKeyAHTJPPGRNSQJAU-UHFFFAOYSA-N
MW454.76 g/mol
LogP3.29
Rot. Bonds7

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 11385508) has the molecular formula C18H21BrClN5O2 and a molecular weight of 454.76 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID11385508
Molecular FormulaC18H21BrClN5O2
Molecular Weight454.76 g/mol
Exact Mass453.06
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCC(CN(C)C1CC1)NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br
InChIInChI=1S/C18H21BrClN5O2/c1-10(9-25(2)11-7-8-11)21-18(27)15-14(19)16(24-23-15)22-17(26)12-5-3-4-6-13(12)20/h3-6,10-11H,7-9H2,1-2H3,(H,21,27)(H2,22,23,24,26)
InChIKeyAHTJPPGRNSQJAU-UHFFFAOYSA-N
XLogP3.29
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.76
LogP ≤ 53.29
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-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide (CID 11385508) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide is CC(CN(C)C1CC1)NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is AHTJPPGRNSQJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN5O2/c1-10(9-25(2)11-7-8-11)21-18(27)15-14(19)16(24-23-15)22-17(26)12-5-3-4-6-13(12)20/h3-6,10-11H,7-9H2,1-2H3,(H,21,27)(H2,22,23,24,26).
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 454.76 g/mol, XLogP of 3.29, 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-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 11385508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).