4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide

C30H36BrClN6O2 — CID 23631015

IUPAC4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide
SMILESCN1CCC(N2CCC(CCNC(=O)c3nn(-c4ccccc4)c(NC(=O)c4ccccc4Cl)c3Br)CC2)CC1
InChIInChI=1S/C30H36BrClN6O2/c1-36-17-14-22(15-18-36)37-19-12-21(13-20-37)11-16-33-30(40)27-26(31)28(38(35-27)23-7-3-2-4-8-23)34-29(39)24-9-5-6-10-25(24)32/h2-10,21-22H,11-20H2,1H3,(H,33,40)(H,34,39)
InChIKeyLUSJHGGKKRUSDD-UHFFFAOYSA-N
MW628.02 g/mol
LogP5.47
Rot. Bonds8

About 4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide

4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 23631015) has the molecular formula C30H36BrClN6O2 and a molecular weight of 628.02 g/mol. Its IUPAC name is 4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide
PubChem CID23631015
Molecular FormulaC30H36BrClN6O2
Molecular Weight628.02 g/mol
Exact Mass626.18
IUPAC Name4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide
SMILESCN1CCC(N2CCC(CCNC(=O)c3nn(-c4ccccc4)c(NC(=O)c4ccccc4Cl)c3Br)CC2)CC1
InChIInChI=1S/C30H36BrClN6O2/c1-36-17-14-22(15-18-36)37-19-12-21(13-20-37)11-16-33-30(40)27-26(31)28(38(35-27)23-7-3-2-4-8-23)34-29(39)24-9-5-6-10-25(24)32/h2-10,21-22H,11-20H2,1H3,(H,33,40)(H,34,39)
InChIKeyLUSJHGGKKRUSDD-UHFFFAOYSA-N
XLogP5.47
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.02
LogP ≤ 55.47
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
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-3-carboxamide
CID 11214480
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-(1-methyl-4-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 9804704
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-[(dimethylamino)carbonyl]propyl]-1H-pyrazole-3-carboxamide
CID 11259614
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-phenyl-1H-pyrazole-3-carboxamide
CID 11452874
rac-4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-1H-pyrazole-3-carboxamide
CID 11478717
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-3-carboxamide
CID 23630510
5-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(4-pyridinyl)-4-piperidinyl]ethyl]-1Hpyrazole-3-carboxamide
CID 23630512
4-bromo-3-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-[1-(4-pyridinyl)-4-piperidinyl]ethyl]-1H-pyrazole-5-carboxamide
CID 23630612
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-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide (CID 23631015) is 4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide is CN1CCC(N2CCC(CCNC(=O)c3nn(-c4ccccc4)c(NC(=O)c4ccccc4Cl)c3Br)CC2)CC1.
What is the InChIKey of 4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is LUSJHGGKKRUSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrClN6O2/c1-36-17-14-22(15-18-36)37-19-12-21(13-20-37)11-16-33-30(40)27-26(31)28(38(35-27)23-7-3-2-4-8-23)34-29(39)24-9-5-6-10-25(24)32/h2-10,21-22H,11-20H2,1H3,(H,33,40)(H,34,39).
What are the key properties of 4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide?
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 628.02 g/mol, XLogP of 5.47, 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]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 23631015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).