N-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

C15H20FN3O — CID 142208031

IUPACN-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESC=C(C)/C(C)=C(/C=C\C)NC(=O)c1c(C)nn(C)c1F
InChIInChI=1S/C15H20FN3O/c1-7-8-12(10(4)9(2)3)17-15(20)13-11(5)18-19(6)14(13)16/h7-8H,2H2,1,3-6H3,(H,17,20)/b8-7-,12-10-
InChIKeyFLWBZBXRXKRASL-ZMBXXGKISA-N
MW277.34 g/mol
LogP3.02
Rot. Bonds4

About N-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

N-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 142208031) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is N-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
PubChem CID142208031
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC NameN-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESC=C(C)/C(C)=C(/C=C\C)NC(=O)c1c(C)nn(C)c1F
InChIInChI=1S/C15H20FN3O/c1-7-8-12(10(4)9(2)3)17-15(20)13-11(5)18-19(6)14(13)16/h7-8H,2H2,1,3-6H3,(H,17,20)/b8-7-,12-10-
InChIKeyFLWBZBXRXKRASL-ZMBXXGKISA-N
XLogP3.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (CID 142208031) is N-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is C=C(C)/C(C)=C(/C=C\C)NC(=O)c1c(C)nn(C)c1F.
What is the InChIKey of N-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is FLWBZBXRXKRASL-ZMBXXGKISA-N. The full InChI is InChI=1S/C15H20FN3O/c1-7-8-12(10(4)9(2)3)17-15(20)13-11(5)18-19(6)14(13)16/h7-8H,2H2,1,3-6H3,(H,17,20)/b8-7-,12-10-.
What are the key properties of N-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
N-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 277.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 142208031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).