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

C17H17ClF2N4O3 — CID 19296067

IUPAC[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)Cn1nc(C(F)F)cc1C1CC1
InChIInChI=1S/C17H17ClF2N4O3/c1-26-14-5-4-10(18)6-11(14)17(21)23-27-15(25)8-24-13(9-2-3-9)7-12(22-24)16(19)20/h4-7,9,16H,2-3,8H2,1H3,(H2,21,23)
InChIKeyNOUSMXGRXYOLPS-UHFFFAOYSA-N
MW398.80 g/mol
LogP3.22
Rot. Bonds7

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

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate (PubChem CID 19296067) has the molecular formula C17H17ClF2N4O3 and a molecular weight of 398.80 g/mol. Its IUPAC name is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
PubChem CID19296067
Molecular FormulaC17H17ClF2N4O3
Molecular Weight398.80 g/mol
Exact Mass398.10
IUPAC Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)Cn1nc(C(F)F)cc1C1CC1
InChIInChI=1S/C17H17ClF2N4O3/c1-26-14-5-4-10(18)6-11(14)17(21)23-27-15(25)8-24-13(9-2-3-9)7-12(22-24)16(19)20/h4-7,9,16H,2-3,8H2,1H3,(H2,21,23)
InChIKeyNOUSMXGRXYOLPS-UHFFFAOYSA-N
XLogP3.22
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 19296053
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 19296042
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] cyclohexanecarboxylate
CID 19296203
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
CID 7017067
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-chloro-2,2-difluoroacetate
CID 19296098
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate
CID 19296062
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
CID 19296066
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1-ethylpyrazole-3-carboxylate
CID 19295902
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromopyrazol-1-yl)propanoate
CID 19296040
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19295965
(5-chloro-2-methoxyphenyl)-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 91783571
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate (CID 19296067) is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate is COc1ccc(Cl)cc1/C(N)=N/OC(=O)Cn1nc(C(F)F)cc1C1CC1.
What is the InChIKey of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is NOUSMXGRXYOLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N4O3/c1-26-14-5-4-10(18)6-11(14)17(21)23-27-15(25)8-24-13(9-2-3-9)7-12(22-24)16(19)20/h4-7,9,16H,2-3,8H2,1H3,(H2,21,23).
What are the key properties of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 398.80 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 19296067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).