N-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide

C17H18F2N4O — CID 118903485

IUPACN-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)Nc2cc(F)c(C=C3CNC3)c(F)c2)c1C
InChIInChI=1S/C17H18F2N4O/c1-3-15-9(2)16(23-22-15)17(24)21-11-5-13(18)12(14(19)6-11)4-10-7-20-8-10/h4-6,20H,3,7-8H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyUXYBPJXHXJWOHR-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.80
Rot. Bonds4

About N-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide

N-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide (PubChem CID 118903485) has the molecular formula C17H18F2N4O and a molecular weight of 332.35 g/mol. Its IUPAC name is N-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide
PubChem CID118903485
Molecular FormulaC17H18F2N4O
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC NameN-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)Nc2cc(F)c(C=C3CNC3)c(F)c2)c1C
InChIInChI=1S/C17H18F2N4O/c1-3-15-9(2)16(23-22-15)17(24)21-11-5-13(18)12(14(19)6-11)4-10-7-20-8-10/h4-6,20H,3,7-8H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyUXYBPJXHXJWOHR-UHFFFAOYSA-N
XLogP2.80
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide (CID 118903485) is N-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide is CCc1[nH]nc(C(=O)Nc2cc(F)c(C=C3CNC3)c(F)c2)c1C.
What is the InChIKey of N-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is UXYBPJXHXJWOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O/c1-3-15-9(2)16(23-22-15)17(24)21-11-5-13(18)12(14(19)6-11)4-10-7-20-8-10/h4-6,20H,3,7-8H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide?
N-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 332.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118903485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).