[(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate

C16H16F2N4O2 — CID 19290061

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
SMILESN/C(=N\OC(=O)Cn1nc(C(F)F)cc1C1CC1)c1ccccc1
InChIInChI=1S/C16H16F2N4O2/c17-15(18)12-8-13(10-6-7-10)22(20-12)9-14(23)24-21-16(19)11-4-2-1-3-5-11/h1-5,8,10,15H,6-7,9H2,(H2,19,21)
InChIKeyJFANKAIXAONLRA-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.56
Rot. Bonds6

About [(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate

[(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate (PubChem CID 19290061) has the molecular formula C16H16F2N4O2 and a molecular weight of 334.33 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
PubChem CID19290061
Molecular FormulaC16H16F2N4O2
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
SMILESN/C(=N\OC(=O)Cn1nc(C(F)F)cc1C1CC1)c1ccccc1
InChIInChI=1S/C16H16F2N4O2/c17-15(18)12-8-13(10-6-7-10)22(20-12)9-14(23)24-21-16(19)11-4-2-1-3-5-11/h1-5,8,10,15H,6-7,9H2,(H2,19,21)
InChIKeyJFANKAIXAONLRA-UHFFFAOYSA-N
XLogP2.56
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate (CID 19290061) is [(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate is N/C(=N\OC(=O)Cn1nc(C(F)F)cc1C1CC1)c1ccccc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is JFANKAIXAONLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O2/c17-15(18)12-8-13(10-6-7-10)22(20-12)9-14(23)24-21-16(19)11-4-2-1-3-5-11/h1-5,8,10,15H,6-7,9H2,(H2,19,21).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
[(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 334.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 19290061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).