5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide

C29H23ClFN3O2 — CID 23635658

IUPAC5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)Nc1ccc(C2=NN(c3ccccc3)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C29H23ClFN3O2/c1-36-28-16-11-21(30)17-25(28)29(35)32-23-14-9-19(10-15-23)26-18-27(20-7-12-22(31)13-8-20)34(33-26)24-5-3-2-4-6-24/h2-17,27H,18H2,1H3,(H,32,35)
InChIKeyPNCCBMMYHBOMEZ-UHFFFAOYSA-N
MW499.97 g/mol
LogP7.10
Rot. Bonds6

About 5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide

5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide (PubChem CID 23635658) has the molecular formula C29H23ClFN3O2 and a molecular weight of 499.97 g/mol. Its IUPAC name is 5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide
PubChem CID23635658
Molecular FormulaC29H23ClFN3O2
Molecular Weight499.97 g/mol
Exact Mass499.15
IUPAC Name5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)Nc1ccc(C2=NN(c3ccccc3)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C29H23ClFN3O2/c1-36-28-16-11-21(30)17-25(28)29(35)32-23-14-9-19(10-15-23)26-18-27(20-7-12-22(31)13-8-20)34(33-26)24-5-3-2-4-6-24/h2-17,27H,18H2,1H3,(H,32,35)
InChIKeyPNCCBMMYHBOMEZ-UHFFFAOYSA-N
XLogP7.10
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methoxy-N-[4-(2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]benzamide
CID 24762755
N-[4-[(3S)-5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]acetamide
CID 40539104
5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 2883031
4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46914885
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
(3S)-3-(4-chlorophenyl)-2-(3-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7215001
5-chloro-2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethoxy]-N-phenylbenzamide
CID 24619082
(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7380769
5-chloro-N-(3,4-difluorophenyl)-2-methoxybenzamide
CID 842280
2-[4-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetic acid
CID 7675432
3-(2-methoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 3714148
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98270142

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide (CID 23635658) is 5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)Nc1ccc(C2=NN(c3ccccc3)C(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide?
The InChIKey is PNCCBMMYHBOMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O2/c1-36-28-16-11-21(30)17-25(28)29(35)32-23-14-9-19(10-15-23)26-18-27(20-7-12-22(31)13-8-20)34(33-26)24-5-3-2-4-6-24/h2-17,27H,18H2,1H3,(H,32,35).
What are the key properties of 5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide?
5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide has a molecular weight of 499.97 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide is sourced from PubChem (CID 23635658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).