2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide

C15H17F3N6O — CID 171130978

IUPAC2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(C)c(F)c1C=NNC(=O)Cn1nc(C(F)F)cc1C1CC1
InChIInChI=1S/C15H17F3N6O/c1-8-10(15(18)23(2)21-8)6-19-20-13(25)7-24-12(9-3-4-9)5-11(22-24)14(16)17/h5-6,9,14H,3-4,7H2,1-2H3,(H,20,25)
InChIKeyGJRXDOMEEWAEBX-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.03
Rot. Bonds6

About 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide

2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 171130978) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID171130978
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(C)c(F)c1C=NNC(=O)Cn1nc(C(F)F)cc1C1CC1
InChIInChI=1S/C15H17F3N6O/c1-8-10(15(18)23(2)21-8)6-19-20-13(25)7-24-12(9-3-4-9)5-11(22-24)14(16)17/h5-6,9,14H,3-4,7H2,1-2H3,(H,20,25)
InChIKeyGJRXDOMEEWAEBX-UHFFFAOYSA-N
XLogP2.03
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide (CID 171130978) is 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide is Cc1nn(C)c(F)c1C=NNC(=O)Cn1nc(C(F)F)cc1C1CC1.
What is the InChIKey of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is GJRXDOMEEWAEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O/c1-8-10(15(18)23(2)21-8)6-19-20-13(25)7-24-12(9-3-4-9)5-11(22-24)14(16)17/h5-6,9,14H,3-4,7H2,1-2H3,(H,20,25).
What are the key properties of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 354.34 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 171130978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).