2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide

C7H8ClF3N4 — CID 103370862

IUPAC2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(Cn1cc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C7H8ClF3N4/c8-4-1-14-15(2-4)3-5(6(12)13)7(9,10)11/h1-2,5H,3H2,(H3,12,13)
InChIKeyRWURFNPYOGWTAO-UHFFFAOYSA-N
MW240.62 g/mol
LogP1.65
Rot. Bonds3

About 2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide

2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103370862) has the molecular formula C7H8ClF3N4 and a molecular weight of 240.62 g/mol. Its IUPAC name is 2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103370862
Molecular FormulaC7H8ClF3N4
Molecular Weight240.62 g/mol
Exact Mass240.04
IUPAC Name2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(Cn1cc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C7H8ClF3N4/c8-4-1-14-15(2-4)3-5(6(12)13)7(9,10)11/h1-2,5H,3H2,(H3,12,13)
InChIKeyRWURFNPYOGWTAO-UHFFFAOYSA-N
XLogP1.65
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.62
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole
CID 64759722
2-[(4-bromopyrazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370280
2-methyl-3-(4-methylpyrazol-1-yl)propanimidamide
CID 60873678
3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide
CID 103370885
2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
CID 103370856
3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide
CID 64537747
(2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
CID 129480738
3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide
CID 103371379
3,3,3-trifluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]propanimidamide
CID 103370836
2-(4-chloropyrazol-1-yl)ethanol
CID 7172186
3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide
CID 64538321
2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
CID 103370737

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide (CID 103370862) is 2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(Cn1cc(Cl)cn1)C(F)(F)F.
What is the InChIKey of 2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is RWURFNPYOGWTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N4/c8-4-1-14-15(2-4)3-5(6(12)13)7(9,10)11/h1-2,5H,3H2,(H3,12,13).
What are the key properties of 2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 240.62 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).