N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

C17H21FN4O2 — CID 46991651

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
SMILESCc1ccc(F)c(NC(=O)CCC(=O)NCc2c(C)n[nH]c2C)c1
InChIInChI=1S/C17H21FN4O2/c1-10-4-5-14(18)15(8-10)20-17(24)7-6-16(23)19-9-13-11(2)21-22-12(13)3/h4-5,8H,6-7,9H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyLKLVGMOVPNAAPI-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.51
Rot. Bonds6

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide (PubChem CID 46991651) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
PubChem CID46991651
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
SMILESCc1ccc(F)c(NC(=O)CCC(=O)NCc2c(C)n[nH]c2C)c1
InChIInChI=1S/C17H21FN4O2/c1-10-4-5-14(18)15(8-10)20-17(24)7-6-16(23)19-9-13-11(2)21-22-12(13)3/h4-5,8H,6-7,9H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyLKLVGMOVPNAAPI-UHFFFAOYSA-N
XLogP2.51
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide (CID 46991651) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide is Cc1ccc(F)c(NC(=O)CCC(=O)NCc2c(C)n[nH]c2C)c1.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide?
The InChIKey is LKLVGMOVPNAAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-10-4-5-14(18)15(8-10)20-17(24)7-6-16(23)19-9-13-11(2)21-22-12(13)3/h4-5,8H,6-7,9H2,1-3H3,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide has a molecular weight of 332.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide is sourced from PubChem (CID 46991651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).