5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide

C25H20ClF2N3O — CID 55594299

IUPAC5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NC(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H20ClF2N3O/c1-16-22(24(26)31(30-16)15-17-7-11-20(27)12-8-17)25(32)29-23(18-5-3-2-4-6-18)19-9-13-21(28)14-10-19/h2-14,23H,15H2,1H3,(H,29,32)
InChIKeyVUKRHPGGHSCWLI-UHFFFAOYSA-N
MW451.90 g/mol
LogP5.69
Rot. Bonds6

About 5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide

5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide (PubChem CID 55594299) has the molecular formula C25H20ClF2N3O and a molecular weight of 451.90 g/mol. Its IUPAC name is 5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide
PubChem CID55594299
Molecular FormulaC25H20ClF2N3O
Molecular Weight451.90 g/mol
Exact Mass451.13
IUPAC Name5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NC(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H20ClF2N3O/c1-16-22(24(26)31(30-16)15-17-7-11-20(27)12-8-17)25(32)29-23(18-5-3-2-4-6-18)19-9-13-21(28)14-10-19/h2-14,23H,15H2,1H3,(H,29,32)
InChIKeyVUKRHPGGHSCWLI-UHFFFAOYSA-N
XLogP5.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.90
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
CID 46493583
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 51309815
5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 46451354
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55726532
5-chloro-1-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78839556
1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 7957023
N-[4-(carbamoylamino)phenyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 33155398
5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 34819092
5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 78878424
5-chloro-1-[(4-fluorophenyl)methyl]-N-hexyl-3-methylpyrazole-4-carboxamide
CID 32647072

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide (CID 55594299) is 5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NC(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is VUKRHPGGHSCWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N3O/c1-16-22(24(26)31(30-16)15-17-7-11-20(27)12-8-17)25(32)29-23(18-5-3-2-4-6-18)19-9-13-21(28)14-10-19/h2-14,23H,15H2,1H3,(H,29,32).
What are the key properties of 5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide?
5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 451.90 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55594299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).