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

C29H28BrClN6O2 — CID 23630919

IUPAC4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
SMILESO=C(Nc1c(Br)c(C(=O)NCCC2CCN(c3ccncc3)CC2)nn1-c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C29H28BrClN6O2/c30-25-26(29(39)33-17-10-20-13-18-36(19-14-20)21-11-15-32-16-12-21)35-37(22-6-2-1-3-7-22)27(25)34-28(38)23-8-4-5-9-24(23)31/h1-9,11-12,15-16,20H,10,13-14,17-19H2,(H,33,39)(H,34,38)
InChIKeyQNXJFBIMEJJSSL-UHFFFAOYSA-N
MW607.94 g/mol
LogP5.97
Rot. Bonds8

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

4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 23630919) has the molecular formula C29H28BrClN6O2 and a molecular weight of 607.94 g/mol. Its IUPAC name is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
PubChem CID23630919
Molecular FormulaC29H28BrClN6O2
Molecular Weight607.94 g/mol
Exact Mass606.11
IUPAC Name4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
SMILESO=C(Nc1c(Br)c(C(=O)NCCC2CCN(c3ccncc3)CC2)nn1-c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C29H28BrClN6O2/c30-25-26(29(39)33-17-10-20-13-18-36(19-14-20)21-11-15-32-16-12-21)35-37(22-6-2-1-3-7-22)27(25)34-28(38)23-8-4-5-9-24(23)31/h1-9,11-12,15-16,20H,10,13-14,17-19H2,(H,33,39)(H,34,38)
InChIKeyQNXJFBIMEJJSSL-UHFFFAOYSA-N
XLogP5.97
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.94
LogP ≤ 55.97
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-phenyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide (CID 23630919) is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-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-phenyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide is O=C(Nc1c(Br)c(C(=O)NCCC2CCN(c3ccncc3)CC2)nn1-c1ccccc1)c1ccccc1Cl.
What is the InChIKey of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The InChIKey is QNXJFBIMEJJSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrClN6O2/c30-25-26(29(39)33-17-10-20-13-18-36(19-14-20)21-11-15-32-16-12-21)35-37(22-6-2-1-3-7-22)27(25)34-28(38)23-8-4-5-9-24(23)31/h1-9,11-12,15-16,20H,10,13-14,17-19H2,(H,33,39)(H,34,38).
What are the key properties of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 607.94 g/mol, XLogP of 5.97, 8 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-phenyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 23630919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).