N-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

C23H17BrClF2N3O2 — CID 13191322

IUPACN-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1N=C(c2ccc(OC(F)F)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H17BrClF2N3O2/c24-16-5-9-18(10-6-16)28-23(31)30-21(15-1-7-17(25)8-2-15)13-20(29-30)14-3-11-19(12-4-14)32-22(26)27/h1-12,21-22H,13H2,(H,28,31)
InChIKeyRTBDVWCKFKSMMO-UHFFFAOYSA-N
MW520.76 g/mol
LogP7.09
Rot. Bonds5

About N-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

N-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 13191322) has the molecular formula C23H17BrClF2N3O2 and a molecular weight of 520.76 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID13191322
Molecular FormulaC23H17BrClF2N3O2
Molecular Weight520.76 g/mol
Exact Mass519.02
IUPAC NameN-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1N=C(c2ccc(OC(F)F)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H17BrClF2N3O2/c24-16-5-9-18(10-6-16)28-23(31)30-21(15-1-7-17(25)8-2-15)13-20(29-30)14-3-11-19(12-4-14)32-22(26)27/h1-12,21-22H,13H2,(H,28,31)
InChIKeyRTBDVWCKFKSMMO-UHFFFAOYSA-N
XLogP7.09
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134139103
N-(4-bromophenyl)-3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56680162
N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 13102611
N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 13102612
N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 13191240
4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 13191296
N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 13191297
N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 13191298
N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 13191301
N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-methyl-3,4-dihydropyrazole-2-carboxamide
CID 13191319
5-[4-(difluoromethoxy)phenyl]-N,4-diphenyl-3,4-dihydropyrazole-2-carboxamide
CID 13191329
4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 13274995

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 13191322) is N-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Br)cc1)N1N=C(c2ccc(OC(F)F)cc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is RTBDVWCKFKSMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClF2N3O2/c24-16-5-9-18(10-6-16)28-23(31)30-21(15-1-7-17(25)8-2-15)13-20(29-30)14-3-11-19(12-4-14)32-22(26)27/h1-12,21-22H,13H2,(H,28,31).
What are the key properties of N-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
N-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 520.76 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 13191322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).