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

C24H32BrClN6O2 — CID 23630715

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide
SMILESCN1CCC(N2CCC(CCNC(=O)c3[nH]nc(NC(=O)c4ccccc4Cl)c3Br)CC2)CC1
InChIInChI=1S/C24H32BrClN6O2/c1-31-12-9-17(10-13-31)32-14-7-16(8-15-32)6-11-27-24(34)21-20(25)22(30-29-21)28-23(33)18-4-2-3-5-19(18)26/h2-5,16-17H,6-15H2,1H3,(H,27,34)(H2,28,29,30,33)
InChIKeyNCJLGLYHCSXTFV-UHFFFAOYSA-N
MW551.92 g/mol
LogP4.00
Rot. Bonds7

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 23630715) has the molecular formula C24H32BrClN6O2 and a molecular weight of 551.92 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID23630715
Molecular FormulaC24H32BrClN6O2
Molecular Weight551.92 g/mol
Exact Mass550.15
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide
SMILESCN1CCC(N2CCC(CCNC(=O)c3[nH]nc(NC(=O)c4ccccc4Cl)c3Br)CC2)CC1
InChIInChI=1S/C24H32BrClN6O2/c1-31-12-9-17(10-13-31)32-14-7-16(8-15-32)6-11-27-24(34)21-20(25)22(30-29-21)28-23(33)18-4-2-3-5-19(18)26/h2-5,16-17H,6-15H2,1H3,(H,27,34)(H2,28,29,30,33)
InChIKeyNCJLGLYHCSXTFV-UHFFFAOYSA-N
XLogP4.00
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.92
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-(4-pyridinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 11224694
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
(S)-alpha-[[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]carbonyl]amino]benzeneacetic acid methyl ester
CID 11375297
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
(R)-4-bromo-5-(2-chlorobenzamido)-N-(2-oxoazepan-3-yl)-1H-pyrazole-3-carboxamide
CID 23630509
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide (CID 23630715) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide is CN1CCC(N2CCC(CCNC(=O)c3[nH]nc(NC(=O)c4ccccc4Cl)c3Br)CC2)CC1.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is NCJLGLYHCSXTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrClN6O2/c1-31-12-9-17(10-13-31)32-14-7-16(8-15-32)6-11-27-24(34)21-20(25)22(30-29-21)28-23(33)18-4-2-3-5-19(18)26/h2-5,16-17H,6-15H2,1H3,(H,27,34)(H2,28,29,30,33).
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 551.92 g/mol, XLogP of 4.00, 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-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 23630715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).