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

C24H26BrClN6O2 — CID 23630612

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-5-carboxamide
SMILESCn1nc(NC(=O)c2ccccc2Cl)c(Br)c1C(=O)NCCC1CCN(c2ccncc2)CC1
InChIInChI=1S/C24H26BrClN6O2/c1-31-21(20(25)22(30-31)29-23(33)18-4-2-3-5-19(18)26)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,29,30,33)
InChIKeyASAUYKLLTQQFHN-UHFFFAOYSA-N
MW545.87 g/mol
LogP4.52
Rot. Bonds7

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

4-bromo-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-5-carboxamide (PubChem CID 23630612) has the molecular formula C24H26BrClN6O2 and a molecular weight of 545.87 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-5-carboxamide
PubChem CID23630612
Molecular FormulaC24H26BrClN6O2
Molecular Weight545.87 g/mol
Exact Mass544.10
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-5-carboxamide
SMILESCn1nc(NC(=O)c2ccccc2Cl)c(Br)c1C(=O)NCCC1CCN(c2ccncc2)CC1
InChIInChI=1S/C24H26BrClN6O2/c1-31-21(20(25)22(30-31)29-23(33)18-4-2-3-5-19(18)26)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,29,30,33)
InChIKeyASAUYKLLTQQFHN-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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Related Compounds

4-bromo-5-((2-chlorobenzoyl)amino)-1-phenyl-N-(2-(1-(4-pyridinyl)-4-piperidinyl)ethyl)-1H-pyrazole-3-carboxamide
CID 23630919
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide
CID 57396206
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-(1-methyl-4-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 9804704
(3-Chlorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10621510
(3-Chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10622421
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 11224694
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-methyl-2-oxo-2-(1-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 11317669
4-bromo-5-[(2-chlorobenzoyl)amino]-N-4-pyridinyl-1H-pyrazole-3-carboxamide
CID 11373520
4-chloro-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(4-pyridinyl)-4-piperidinyl]ethyl]-1Hpyrazole-3-carboxamide
CID 23630511
5-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(4-pyridinyl)-4-piperidinyl]ethyl]-1Hpyrazole-3-carboxamide
CID 23630512
4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
CID 23630613
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide
CID 23630715

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-5-carboxamide (CID 23630612) is 4-bromo-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-5-carboxamide is Cn1nc(NC(=O)c2ccccc2Cl)c(Br)c1C(=O)NCCC1CCN(c2ccncc2)CC1.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-5-carboxamide?
The InChIKey is ASAUYKLLTQQFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN6O2/c1-31-21(20(25)22(30-31)29-23(33)18-4-2-3-5-19(18)26)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,29,30,33).
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-5-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-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 23630612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).