3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide

C28H26F3N5O — CID 18549340

IUPAC3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(CCCC)cc2C(=O)Nc2ccccc2-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C28H26F3N5O/c1-2-3-10-19-17-25(36(35-19)20-11-8-9-18(16-20)26(32)33)27(37)34-24-15-7-5-13-22(24)21-12-4-6-14-23(21)28(29,30)31/h4-9,11-17H,2-3,10H2,1H3,(H3,32,33)(H,34,37)
InChIKeyHHATVEGKWIPKCA-UHFFFAOYSA-N
MW505.54 g/mol
LogP6.44
Rot. Bonds8

About 3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide

3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide (PubChem CID 18549340) has the molecular formula C28H26F3N5O and a molecular weight of 505.54 g/mol. Its IUPAC name is 3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide
PubChem CID18549340
Molecular FormulaC28H26F3N5O
Molecular Weight505.54 g/mol
Exact Mass505.21
IUPAC Name3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(CCCC)cc2C(=O)Nc2ccccc2-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C28H26F3N5O/c1-2-3-10-19-17-25(36(35-19)20-11-8-9-18(16-20)26(32)33)27(37)34-24-15-7-5-13-22(24)21-12-4-6-14-23(21)28(29,30)31/h4-9,11-17H,2-3,10H2,1H3,(H3,32,33)(H,34,37)
InChIKeyHHATVEGKWIPKCA-UHFFFAOYSA-N
XLogP6.44
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide
CID 70081796
3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide
CID 10814550
2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide
CID 18549278
2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 54231096
1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride
CID 89388222
2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 18549495
1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitrobenzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 23646198
5-fluoro-1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 174542848
2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 18549356
1-(3-carbamimidoylphenyl)-N-[5-[5-cyano-2-(2-cyclopropylethyl)-3-methylazepin-2-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155107468
N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane
CID 160994176
N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide
CID 23646203

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide?
The IUPAC name of 3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide (CID 18549340) is 3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(CCCC)cc2C(=O)Nc2ccccc2-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide?
The InChIKey is HHATVEGKWIPKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O/c1-2-3-10-19-17-25(36(35-19)20-11-8-9-18(16-20)26(32)33)27(37)34-24-15-7-5-13-22(24)21-12-4-6-14-23(21)28(29,30)31/h4-9,11-17H,2-3,10H2,1H3,(H3,32,33)(H,34,37).
What are the key properties of 3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide?
3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide has a molecular weight of 505.54 g/mol, XLogP of 6.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(3-carbamimidoylphenyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 18549340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).