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

C24H26BrClN6O2 — CID 23630918

IUPAC4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCC2CCN(c3ccncc3)CC2)c(Br)c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C24H26BrClN6O2/c1-31-22(29-23(33)18-4-2-3-5-19(18)26)20(25)21(30-31)24(34)28-13-6-16-9-14-32(15-10-16)17-7-11-27-12-8-17/h2-5,7-8,11-12,16H,6,9-10,13-15H2,1H3,(H,28,34)(H,29,33)
InChIKeyPODWRVJRDFNJLB-UHFFFAOYSA-N
MW545.87 g/mol
LogP4.52
Rot. Bonds7

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

4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 23630918) has the molecular formula C24H26BrClN6O2 and a molecular weight of 545.87 g/mol. Its IUPAC name is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
PubChem CID23630918
Molecular FormulaC24H26BrClN6O2
Molecular Weight545.87 g/mol
Exact Mass544.10
IUPAC Name4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCC2CCN(c3ccncc3)CC2)c(Br)c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C24H26BrClN6O2/c1-31-22(29-23(33)18-4-2-3-5-19(18)26)20(25)21(30-31)24(34)28-13-6-16-9-14-32(15-10-16)17-7-11-27-12-8-17/h2-5,7-8,11-12,16H,6,9-10,13-15H2,1H3,(H,28,34)(H,29,33)
InChIKeyPODWRVJRDFNJLB-UHFFFAOYSA-N
XLogP4.52
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.87
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide (CID 23630918) is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide is Cn1nc(C(=O)NCCC2CCN(c3ccncc3)CC2)c(Br)c1NC(=O)c1ccccc1Cl.
What is the InChIKey of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The InChIKey is PODWRVJRDFNJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN6O2/c1-31-22(29-23(33)18-4-2-3-5-19(18)26)20(25)21(30-31)24(34)28-13-6-16-9-14-32(15-10-16)17-7-11-27-12-8-17/h2-5,7-8,11-12,16H,6,9-10,13-15H2,1H3,(H,28,34)(H,29,33).
What are the key properties of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 545.87 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 23630918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).