1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H23F3N4O — CID 56556088

IUPAC1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1ncc(C(=O)Nc2ccc(N3CCC(C)C3)cc2)c1C(F)(F)F
InChIInChI=1S/C23H23F3N4O/c1-15-11-12-29(14-15)18-9-7-17(8-10-18)28-22(31)19-13-27-30(21(19)23(24,25)26)20-6-4-3-5-16(20)2/h3-10,13,15H,11-12,14H2,1-2H3,(H,28,31)
InChIKeyJNFMTUZSQUALCS-UHFFFAOYSA-N
MW428.46 g/mol
LogP5.30
Rot. Bonds4

About 1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 56556088) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is 1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID56556088
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1ncc(C(=O)Nc2ccc(N3CCC(C)C3)cc2)c1C(F)(F)F
InChIInChI=1S/C23H23F3N4O/c1-15-11-12-29(14-15)18-9-7-17(8-10-18)28-22(31)19-13-27-30(21(19)23(24,25)26)20-6-4-3-5-16(20)2/h3-10,13,15H,11-12,14H2,1-2H3,(H,28,31)
InChIKeyJNFMTUZSQUALCS-UHFFFAOYSA-N
XLogP5.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperidin-1-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18229003
1-(2-methylphenyl)-N-(4-propylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112819239
N-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55608969
N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465714
1-(4-fluorophenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 56556091
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
N-(2-amino-1-cyclopropylethyl)-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119617665
2-iodo-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559405
1-(2-methylphenyl)-N-piperidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119390307
N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55778864
N-(2-hydroxy-5-methylphenyl)-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 60562342
[4-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119563921

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 56556088) is 1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccccc1-n1ncc(C(=O)Nc2ccc(N3CCC(C)C3)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JNFMTUZSQUALCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-15-11-12-29(14-15)18-9-7-17(8-10-18)28-22(31)19-13-27-30(21(19)23(24,25)26)20-6-4-3-5-16(20)2/h3-10,13,15H,11-12,14H2,1-2H3,(H,28,31).
What are the key properties of 1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 56556088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).