1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H21F4N5O — CID 174824104

IUPAC1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C1CC1)C(c1ccc(N)cc1)c1ccc(F)c(-n2nc(C(F)(F)F)cc2C(N)=O)c1
InChIInChI=1S/C22H21F4N5O/c1-30(15-7-8-15)20(12-2-5-14(27)6-3-12)13-4-9-16(23)17(10-13)31-18(21(28)32)11-19(29-31)22(24,25)26/h2-6,9-11,15,20H,7-8,27H2,1H3,(H2,28,32)
InChIKeyHYCHSDDGPTTWHA-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.89
Rot. Bonds6

About 1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 174824104) has the molecular formula C22H21F4N5O and a molecular weight of 447.44 g/mol. Its IUPAC name is 1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID174824104
Molecular FormulaC22H21F4N5O
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Name1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C1CC1)C(c1ccc(N)cc1)c1ccc(F)c(-n2nc(C(F)(F)F)cc2C(N)=O)c1
InChIInChI=1S/C22H21F4N5O/c1-30(15-7-8-15)20(12-2-5-14(27)6-3-12)13-4-9-16(23)17(10-13)31-18(21(28)32)11-19(29-31)22(24,25)26/h2-6,9-11,15,20H,7-8,27H2,1H3,(H2,28,32)
InChIKeyHYCHSDDGPTTWHA-UHFFFAOYSA-N
XLogP3.89
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 175773771
1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 166817552
tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665725
1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665470
1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 135323276
tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665717
1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665866
4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 19616585
1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 82092796
2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid
CID 174493330
1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide
CID 137355192
1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665857

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 174824104) is 1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CN(C1CC1)C(c1ccc(N)cc1)c1ccc(F)c(-n2nc(C(F)(F)F)cc2C(N)=O)c1.
What is the InChIKey of 1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HYCHSDDGPTTWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O/c1-30(15-7-8-15)20(12-2-5-14(27)6-3-12)13-4-9-16(23)17(10-13)31-18(21(28)32)11-19(29-31)22(24,25)26/h2-6,9-11,15,20H,7-8,27H2,1H3,(H2,28,32).
What are the key properties of 1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 447.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-aminophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 174824104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).