N-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide

C8H9F2N3O — CID 57217965

IUPACN-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide
SMILESC=CCn1cc(C(=O)NC(F)F)cn1
InChIInChI=1S/C8H9F2N3O/c1-2-3-13-5-6(4-11-13)7(14)12-8(9)10/h2,4-5,8H,1,3H2,(H,12,14)
InChIKeySIFOCDLJWVDITP-UHFFFAOYSA-N
MW201.18 g/mol
LogP1.02
Rot. Bonds4

About N-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide

N-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide (PubChem CID 57217965) has the molecular formula C8H9F2N3O and a molecular weight of 201.18 g/mol. Its IUPAC name is N-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide
PubChem CID57217965
Molecular FormulaC8H9F2N3O
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC NameN-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide
SMILESC=CCn1cc(C(=O)NC(F)F)cn1
InChIInChI=1S/C8H9F2N3O/c1-2-3-13-5-6(4-11-13)7(14)12-8(9)10/h2,4-5,8H,1,3H2,(H,12,14)
InChIKeySIFOCDLJWVDITP-UHFFFAOYSA-N
XLogP1.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide?
The IUPAC name of N-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide (CID 57217965) is N-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide.
What is the SMILES notation for N-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide?
The canonical SMILES for N-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide is C=CCn1cc(C(=O)NC(F)F)cn1.
What is the InChIKey of N-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide?
The InChIKey is SIFOCDLJWVDITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O/c1-2-3-13-5-6(4-11-13)7(14)12-8(9)10/h2,4-5,8H,1,3H2,(H,12,14).
What are the key properties of N-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide?
N-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide has a molecular weight of 201.18 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide is sourced from PubChem (CID 57217965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).