4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide

C25H19ClF3N3O3 — CID 68655641

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1OC
InChIInChI=1S/C25H19ClF3N3O3/c1-34-21-12-11-17(13-22(21)35-2)30-24(33)16-9-7-15(8-10-16)20-14-23(25(27,28)29)31-32(20)19-6-4-3-5-18(19)26/h3-14H,1-2H3,(H,30,33)
InChIKeyWHNUQOCDWBTBIB-UHFFFAOYSA-N
MW501.89 g/mol
LogP6.48
Rot. Bonds6

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide (PubChem CID 68655641) has the molecular formula C25H19ClF3N3O3 and a molecular weight of 501.89 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide
PubChem CID68655641
Molecular FormulaC25H19ClF3N3O3
Molecular Weight501.89 g/mol
Exact Mass501.11
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1OC
InChIInChI=1S/C25H19ClF3N3O3/c1-34-21-12-11-17(13-22(21)35-2)30-24(33)16-9-7-15(8-10-16)20-14-23(25(27,28)29)31-32(20)19-6-4-3-5-18(19)26/h3-14H,1-2H3,(H,30,33)
InChIKeyWHNUQOCDWBTBIB-UHFFFAOYSA-N
XLogP6.48
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.89
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2092894
3-(5-chloro-2-methylphenyl)-N-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 49789375
3,4-dimethoxy-N-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}benzamide
CID 1509625
N-(3,4-dimethoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2119550
4-[1-(1,3-Benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzamide
CID 45267752
4-[5-(3,4-Dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzamide
CID 45269480
4-[(4-chloropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide
CID 4865527
4-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide
CID 4865700
N-(2-chlorophenyl)-2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 46188578
4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-(3-methoxyphenyl)benzamide
CID 59631641
4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 59631651
4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-(4-methoxy-2-methylphenyl)benzamide
CID 59631671

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide (CID 68655641) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1OC.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide?
The InChIKey is WHNUQOCDWBTBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O3/c1-34-21-12-11-17(13-22(21)35-2)30-24(33)16-9-7-15(8-10-16)20-14-23(25(27,28)29)31-32(20)19-6-4-3-5-18(19)26/h3-14H,1-2H3,(H,30,33).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide has a molecular weight of 501.89 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3,4-dimethoxyphenyl)benzamide is sourced from PubChem (CID 68655641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).