N-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide

C17H17F2N3O2 — CID 163806450

IUPACN-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide
SMILESC=C(CC(=O)CCNC(=O)c1ccn[nH]1)c1c(C)cc(F)cc1F
InChIInChI=1S/C17H17F2N3O2/c1-10-7-12(18)9-14(19)16(10)11(2)8-13(23)3-5-20-17(24)15-4-6-21-22-15/h4,6-7,9H,2-3,5,8H2,1H3,(H,20,24)(H,21,22)
InChIKeyNJLFHJJCLJSYQX-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.79
Rot. Bonds7

About N-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide

N-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide (PubChem CID 163806450) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is N-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide
PubChem CID163806450
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC NameN-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide
SMILESC=C(CC(=O)CCNC(=O)c1ccn[nH]1)c1c(C)cc(F)cc1F
InChIInChI=1S/C17H17F2N3O2/c1-10-7-12(18)9-14(19)16(10)11(2)8-13(23)3-5-20-17(24)15-4-6-21-22-15/h4,6-7,9H,2-3,5,8H2,1H3,(H,20,24)(H,21,22)
InChIKeyNJLFHJJCLJSYQX-UHFFFAOYSA-N
XLogP2.79
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide (CID 163806450) is N-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide is C=C(CC(=O)CCNC(=O)c1ccn[nH]1)c1c(C)cc(F)cc1F.
What is the InChIKey of N-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide?
The InChIKey is NJLFHJJCLJSYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c1-10-7-12(18)9-14(19)16(10)11(2)8-13(23)3-5-20-17(24)15-4-6-21-22-15/h4,6-7,9H,2-3,5,8H2,1H3,(H,20,24)(H,21,22).
What are the key properties of N-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide?
N-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide has a molecular weight of 333.34 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-difluoro-6-methylphenyl)-3-oxohex-5-enyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 163806450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).