1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide

C26H16F6N4O2 — CID 54248529

IUPAC1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide
SMILESCOc1c(C(F)(F)F)nn(-c2cccc(C#N)c2)c1C(=O)Nc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C26H16F6N4O2/c1-38-22-21(36(35-23(22)26(30,31)32)18-6-4-5-15(13-18)14-33)24(37)34-17-11-9-16(10-12-17)19-7-2-3-8-20(19)25(27,28)29/h2-13H,1H3,(H,34,37)
InChIKeyQVBBIBKTQYEKHF-UHFFFAOYSA-N
MW530.43 g/mol
LogP6.71
Rot. Bonds5

About 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide

1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide (PubChem CID 54248529) has the molecular formula C26H16F6N4O2 and a molecular weight of 530.43 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide
PubChem CID54248529
Molecular FormulaC26H16F6N4O2
Molecular Weight530.43 g/mol
Exact Mass530.12
IUPAC Name1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide
SMILESCOc1c(C(F)(F)F)nn(-c2cccc(C#N)c2)c1C(=O)Nc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C26H16F6N4O2/c1-38-22-21(36(35-23(22)26(30,31)32)18-6-4-5-15(13-18)14-33)24(37)34-17-11-9-16(10-12-17)19-7-2-3-8-20(19)25(27,28)29/h2-13H,1H3,(H,34,37)
InChIKeyQVBBIBKTQYEKHF-UHFFFAOYSA-N
XLogP6.71
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 18549577
2-(3-cyanophenyl)-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 10570767
N-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 175773766
1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665710
3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 90722010
1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 174409178
3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 151912246
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-(3-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 11477889
N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665864
N-(4-cyanophenyl)-1-(3-fluorophenyl)-6-methoxy-4-oxopyridazine-3-carboxamide
CID 53157827
1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356240
N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29092214

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide (CID 54248529) is 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide is COc1c(C(F)(F)F)nn(-c2cccc(C#N)c2)c1C(=O)Nc1ccc(-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide?
The InChIKey is QVBBIBKTQYEKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N4O2/c1-38-22-21(36(35-23(22)26(30,31)32)18-6-4-5-15(13-18)14-33)24(37)34-17-11-9-16(10-12-17)19-7-2-3-8-20(19)25(27,28)29/h2-13H,1H3,(H,34,37).
What are the key properties of 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide?
1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide has a molecular weight of 530.43 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 54248529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).