(2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide

C14H15F5N6O — CID 124877745

IUPAC(2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide
SMILESCc1cc(C(F)F)nn1[C@H](C)C(=O)N/N=C/c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C14H15F5N6O/c1-8-5-11(12(15)16)23-25(8)9(2)13(26)21-20-6-10-3-4-24(22-10)7-14(17,18)19/h3-6,9,12H,7H2,1-2H3,(H,21,26)/b20-6+/t9-/m1/s1
InChIKeyUTAKZABWYGVPKQ-JXVSOWSCSA-N
MW378.31 g/mol
LogP2.60
Rot. Bonds6

About (2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide

(2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide (PubChem CID 124877745) has the molecular formula C14H15F5N6O and a molecular weight of 378.31 g/mol. Its IUPAC name is (2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide
PubChem CID124877745
Molecular FormulaC14H15F5N6O
Molecular Weight378.31 g/mol
Exact Mass378.12
IUPAC Name(2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide
SMILESCc1cc(C(F)F)nn1[C@H](C)C(=O)N/N=C/c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C14H15F5N6O/c1-8-5-11(12(15)16)23-25(8)9(2)13(26)21-20-6-10-3-4-24(22-10)7-14(17,18)19/h3-6,9,12H,7H2,1-2H3,(H,21,26)/b20-6+/t9-/m1/s1
InChIKeyUTAKZABWYGVPKQ-JXVSOWSCSA-N
XLogP2.60
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.60
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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Related Compounds

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide
CID 171130784
2-(5-methylpyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 171131122
2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]furan-3-carboxamide
CID 91969539
(2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanehydrazide
CID 7018494
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539324
4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide
CID 119056066
4-bromo-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide
CID 119056089
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 119056100
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 19539415
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-pyrazol-1-ylpropyl)propanamide
CID 19535324
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 119056109
4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine
CID 119056193

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide?
The IUPAC name of (2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide (CID 124877745) is (2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide?
The canonical SMILES for (2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide is Cc1cc(C(F)F)nn1[C@H](C)C(=O)N/N=C/c1ccn(CC(F)(F)F)n1.
What is the InChIKey of (2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide?
The InChIKey is UTAKZABWYGVPKQ-JXVSOWSCSA-N. The full InChI is InChI=1S/C14H15F5N6O/c1-8-5-11(12(15)16)23-25(8)9(2)13(26)21-20-6-10-3-4-24(22-10)7-14(17,18)19/h3-6,9,12H,7H2,1-2H3,(H,21,26)/b20-6+/t9-/m1/s1.
What are the key properties of (2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide?
(2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide has a molecular weight of 378.31 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide is sourced from PubChem (CID 124877745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).