1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide

C13H20FN3O — CID 154989107

IUPAC1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide
SMILESCCC(C)C/C(=C\F)Cn1cc(C(=O)NC)cn1
InChIInChI=1S/C13H20FN3O/c1-4-10(2)5-11(6-14)8-17-9-12(7-16-17)13(18)15-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,18)/b11-6+
InChIKeySWVBSHAWRYJGKP-IZZDOVSWSA-N
MW253.32 g/mol
LogP2.53
Rot. Bonds6

About 1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide

1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide (PubChem CID 154989107) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide
PubChem CID154989107
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide
SMILESCCC(C)C/C(=C\F)Cn1cc(C(=O)NC)cn1
InChIInChI=1S/C13H20FN3O/c1-4-10(2)5-11(6-14)8-17-9-12(7-16-17)13(18)15-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,18)/b11-6+
InChIKeySWVBSHAWRYJGKP-IZZDOVSWSA-N
XLogP2.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide (CID 154989107) is 1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide is CCC(C)C/C(=C\F)Cn1cc(C(=O)NC)cn1.
What is the InChIKey of 1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide?
The InChIKey is SWVBSHAWRYJGKP-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-4-10(2)5-11(6-14)8-17-9-12(7-16-17)13(18)15-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,18)/b11-6+.
What are the key properties of 1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide?
1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide has a molecular weight of 253.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-(fluoromethylidene)-4-methylhexyl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 154989107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).