2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide

C12H13ClF3N3O — CID 4768374

IUPAC2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C12H13ClF3N3O/c1-2-5-17-8(20)6-19-10(7-3-4-7)9(13)11(18-19)12(14,15)16/h2,7H,1,3-6H2,(H,17,20)
InChIKeyNWWPQZWAWGAHLQ-UHFFFAOYSA-N
MW307.70 g/mol
LogP2.73
Rot. Bonds5

About 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide (PubChem CID 4768374) has the molecular formula C12H13ClF3N3O and a molecular weight of 307.70 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide
PubChem CID4768374
Molecular FormulaC12H13ClF3N3O
Molecular Weight307.70 g/mol
Exact Mass307.07
IUPAC Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C12H13ClF3N3O/c1-2-5-17-8(20)6-19-10(7-3-4-7)9(13)11(18-19)12(14,15)16/h2,7H,1,3-6H2,(H,17,20)
InChIKeyNWWPQZWAWGAHLQ-UHFFFAOYSA-N
XLogP2.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide (CID 4768374) is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide?
The InChIKey is NWWPQZWAWGAHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O/c1-2-5-17-8(20)6-19-10(7-3-4-7)9(13)11(18-19)12(14,15)16/h2,7H,1,3-6H2,(H,17,20).
What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide?
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide has a molecular weight of 307.70 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 4768374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).