4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

C23H24BrClN6O2 — CID 23631902

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)NCCC2CCN(c3ccncc3)CC2)c1Br)c1ccccc1Cl
InChIInChI=1S/C23H24BrClN6O2/c24-19-20(29-30-21(19)28-22(32)17-3-1-2-4-18(17)25)23(33)27-12-5-15-8-13-31(14-9-15)16-6-10-26-11-7-16/h1-4,6-7,10-11,15H,5,8-9,12-14H2,(H,27,33)(H2,28,29,30,32)
InChIKeyZKUXTWRLIFGGCT-UHFFFAOYSA-N
MW531.84 g/mol
LogP4.51
Rot. Bonds7

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 23631902) has the molecular formula C23H24BrClN6O2 and a molecular weight of 531.84 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
PubChem CID23631902
Molecular FormulaC23H24BrClN6O2
Molecular Weight531.84 g/mol
Exact Mass530.08
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)NCCC2CCN(c3ccncc3)CC2)c1Br)c1ccccc1Cl
InChIInChI=1S/C23H24BrClN6O2/c24-19-20(29-30-21(19)28-22(32)17-3-1-2-4-18(17)25)23(33)27-12-5-15-8-13-31(14-9-15)16-6-10-26-11-7-16/h1-4,6-7,10-11,15H,5,8-9,12-14H2,(H,27,33)(H2,28,29,30,32)
InChIKeyZKUXTWRLIFGGCT-UHFFFAOYSA-N
XLogP4.51
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.84
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide (CID 23631902) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)NCCC2CCN(c3ccncc3)CC2)c1Br)c1ccccc1Cl.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is ZKUXTWRLIFGGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN6O2/c24-19-20(29-30-21(19)28-22(32)17-3-1-2-4-18(17)25)23(33)27-12-5-15-8-13-31(14-9-15)16-6-10-26-11-7-16/h1-4,6-7,10-11,15H,5,8-9,12-14H2,(H,27,33)(H2,28,29,30,32).
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 531.84 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 23631902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).