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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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).