N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide

C32H30ClN3O2 — CID 70408088

IUPACN-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)N3CC(c4ccccc4)=C(c4ccc(Cl)cc4)N3)cc2)cc1
InChIInChI=1S/C32H30ClN3O2/c1-32(2,3)24-11-17-27(18-12-24)38-28-19-15-26(16-20-28)34-31(37)36-21-29(22-7-5-4-6-8-22)30(35-36)23-9-13-25(33)14-10-23/h4-20,35H,21H2,1-3H3,(H,34,37)
InChIKeyKZGWJCPKXIEIQM-UHFFFAOYSA-N
MW524.06 g/mol
LogP8.35
Rot. Bonds5

About N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide

N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide (PubChem CID 70408088) has the molecular formula C32H30ClN3O2 and a molecular weight of 524.06 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide
PubChem CID70408088
Molecular FormulaC32H30ClN3O2
Molecular Weight524.06 g/mol
Exact Mass523.20
IUPAC NameN-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)N3CC(c4ccccc4)=C(c4ccc(Cl)cc4)N3)cc2)cc1
InChIInChI=1S/C32H30ClN3O2/c1-32(2,3)24-11-17-27(18-12-24)38-28-19-15-26(16-20-28)34-31(37)36-21-29(22-7-5-4-6-8-22)30(35-36)23-9-13-25(33)14-10-23/h4-20,35H,21H2,1-3H3,(H,34,37)
InChIKeyKZGWJCPKXIEIQM-UHFFFAOYSA-N
XLogP8.35
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70408104
N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70409617
N-[4-(3-chlorophenoxy)phenyl]-4,5-bis(4-chlorophenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70408814
4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide
CID 88642615
5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide
CID 150606383
5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide
CID 70408610
4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide
CID 88642585
4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide
CID 70409603
4-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70408602
5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70409520
5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide
CID 70409480
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide (CID 70408088) is N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide is CC(C)(C)c1ccc(Oc2ccc(NC(=O)N3CC(c4ccccc4)=C(c4ccc(Cl)cc4)N3)cc2)cc1.
What is the InChIKey of N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?
The InChIKey is KZGWJCPKXIEIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O2/c1-32(2,3)24-11-17-27(18-12-24)38-28-19-15-26(16-20-28)34-31(37)36-21-29(22-7-5-4-6-8-22)30(35-36)23-9-13-25(33)14-10-23/h4-20,35H,21H2,1-3H3,(H,34,37).
What are the key properties of N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?
N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 524.06 g/mol, XLogP of 8.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70408088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).