1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H18F4N4O — CID 164625932

IUPAC1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(C3CC3)cc2F)c1
InChIInChI=1S/C21H18F4N4O/c22-16-9-14(13-4-5-13)6-7-17(16)27-20(30)18-10-19(21(23,24)25)28-29(18)15-3-1-2-12(8-15)11-26/h1-3,6-10,13H,4-5,11,26H2,(H,27,30)
InChIKeyKWKRSBLELBGGSQ-UHFFFAOYSA-N
MW418.39 g/mol
LogP4.62
Rot. Bonds5

About 1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 164625932) has the molecular formula C21H18F4N4O and a molecular weight of 418.39 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID164625932
Molecular FormulaC21H18F4N4O
Molecular Weight418.39 g/mol
Exact Mass418.14
IUPAC Name1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(C3CC3)cc2F)c1
InChIInChI=1S/C21H18F4N4O/c22-16-9-14(13-4-5-13)6-7-17(16)27-20(30)18-10-19(21(23,24)25)28-29(18)15-3-1-2-12(8-15)11-26/h1-3,6-10,13H,4-5,11,26H2,(H,27,30)
InChIKeyKWKRSBLELBGGSQ-UHFFFAOYSA-N
XLogP4.62
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 163812501
1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665555
1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162618247
1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665499
N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 154584226
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 123349010
1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665523
1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 54425407
1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 175773771
1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356266
1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355707
1-[3-(aminomethyl)phenyl]-N-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356271

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 164625932) is 1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(C3CC3)cc2F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KWKRSBLELBGGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O/c22-16-9-14(13-4-5-13)6-7-17(16)27-20(30)18-10-19(21(23,24)25)28-29(18)15-3-1-2-12(8-15)11-26/h1-3,6-10,13H,4-5,11,26H2,(H,27,30).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 418.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 164625932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).