N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

C23H27FN4O — CID 31588579

IUPACN-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCCN(C)Cc1ccccc1
InChIInChI=1S/C23H27FN4O/c1-17-22(18(2)28(26-17)21-12-10-20(24)11-13-21)23(29)25-14-7-15-27(3)16-19-8-5-4-6-9-19/h4-6,8-13H,7,14-16H2,1-3H3,(H,25,29)
InChIKeyGYEGUDWJHPBQIT-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.88
Rot. Bonds8

About N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 31588579) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID31588579
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCCN(C)Cc1ccccc1
InChIInChI=1S/C23H27FN4O/c1-17-22(18(2)28(26-17)21-12-10-20(24)11-13-21)23(29)25-14-7-15-27(3)16-19-8-5-4-6-9-19/h4-6,8-13H,7,14-16H2,1-3H3,(H,25,29)
InChIKeyGYEGUDWJHPBQIT-UHFFFAOYSA-N
XLogP3.88
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119502383
methyl 6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]hexanoate
CID 46657081
3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide
CID 13170727
N-[2-(ethylamino)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119507312
N-(2-aminoethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119382148
1-(4-fluorophenyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 40636787
3,5-dimethyl-N-(4-methylpentyl)-1-phenylpyrazole-4-carboxamide
CID 33076349
1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide
CID 55864296
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55717023
N-[3-[benzyl(methyl)amino]propyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 31588216
N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55933785
N-[3-(2-methoxyethoxy)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 134029697

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 31588579) is N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCCN(C)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is GYEGUDWJHPBQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-17-22(18(2)28(26-17)21-12-10-20(24)11-13-21)23(29)25-14-7-15-27(3)16-19-8-5-4-6-9-19/h4-6,8-13H,7,14-16H2,1-3H3,(H,25,29).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 31588579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).