4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide

C42H35Br2Cl2N11O4 — CID 160593228

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESN#CCCc1ccc(NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)cc1.O=C(Nc1n[nH]c(C(=O)Nc2ccc(CCC3=NCCN3)cc2)c1Br)c1ccccc1Cl
InChIInChI=1S/C22H20BrClN6O2.C20H15BrClN5O2/c23-18-19(29-30-20(18)28-21(31)15-3-1-2-4-16(15)24)22(32)27-14-8-5-13(6-9-14)7-10-17-25-11-12-26-17;21-16-17(20(29)24-13-9-7-12(8-10-13)4-3-11-23)26-27-18(16)25-19(28)14-5-1-2-6-15(14)22/h1-6,8-9H,7,10-12H2,(H,25,26)(H,27,32)(H2,28,29,30,31);1-2,5-10H,3-4H2,(H,24,29)(H2,25,26,27,28)
InChIKeyRDHKGTSYWHZLTL-UHFFFAOYSA-N
MW988.53 g/mol
LogP9.05
Rot. Bonds13

About 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 160593228) has the molecular formula C42H35Br2Cl2N11O4 and a molecular weight of 988.53 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID160593228
Molecular FormulaC42H35Br2Cl2N11O4
Molecular Weight988.53 g/mol
Exact Mass985.06
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESN#CCCc1ccc(NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)cc1.O=C(Nc1n[nH]c(C(=O)Nc2ccc(CCC3=NCCN3)cc2)c1Br)c1ccccc1Cl
InChIInChI=1S/C22H20BrClN6O2.C20H15BrClN5O2/c23-18-19(29-30-20(18)28-21(31)15-3-1-2-4-16(15)24)22(32)27-14-8-5-13(6-9-14)7-10-17-25-11-12-26-17;21-16-17(20(29)24-13-9-7-12(8-10-13)4-3-11-23)26-27-18(16)25-19(28)14-5-1-2-6-15(14)22/h1-6,8-9H,7,10-12H2,(H,25,26)(H,27,32)(H2,28,29,30,31);1-2,5-10H,3-4H2,(H,24,29)(H2,25,26,27,28)
InChIKeyRDHKGTSYWHZLTL-UHFFFAOYSA-N
XLogP9.05
TPSA221.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.53
LogP ≤ 59.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide with MolForge

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Related Compounds

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide;ethane
CID 142965903
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide
CID 11214713
N-benzyl-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 11339494
4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide
CID 11328902
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 11385508
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 59773485
4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide
CID 11293323
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide
CID 11259614
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 91298386
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 59773614
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(1-methylpiperidin-4-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
CID 59773493
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 59773566

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide (CID 160593228) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide is N#CCCc1ccc(NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)cc1.O=C(Nc1n[nH]c(C(=O)Nc2ccc(CCC3=NCCN3)cc2)c1Br)c1ccccc1Cl.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is RDHKGTSYWHZLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN6O2.C20H15BrClN5O2/c23-18-19(29-30-20(18)28-21(31)15-3-1-2-4-16(15)24)22(32)27-14-8-5-13(6-9-14)7-10-17-25-11-12-26-17;21-16-17(20(29)24-13-9-7-12(8-10-13)4-3-11-23)26-27-18(16)25-19(28)14-5-1-2-6-15(14)22/h1-6,8-9H,7,10-12H2,(H,25,26)(H,27,32)(H2,28,29,30,31);1-2,5-10H,3-4H2,(H,24,29)(H2,25,26,27,28).
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 988.53 g/mol, XLogP of 9.05, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-(2-cyanoethyl)phenyl]-1H-pyrazole-5-carboxamide;4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 160593228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).