[(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate

C16H15ClF2N4O2 — CID 19290083

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
SMILESN/C(=N\OC(=O)Cn1nc(C(F)F)c(Cl)c1C1CC1)c1ccccc1
InChIInChI=1S/C16H15ClF2N4O2/c17-12-13(15(18)19)21-23(14(12)9-6-7-9)8-11(24)25-22-16(20)10-4-2-1-3-5-10/h1-5,9,15H,6-8H2,(H2,20,22)
InChIKeyYRQMPPRGQJHVRB-UHFFFAOYSA-N
MW368.77 g/mol
LogP3.22
Rot. Bonds6

About [(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate

[(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate (PubChem CID 19290083) has the molecular formula C16H15ClF2N4O2 and a molecular weight of 368.77 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
PubChem CID19290083
Molecular FormulaC16H15ClF2N4O2
Molecular Weight368.77 g/mol
Exact Mass368.09
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
SMILESN/C(=N\OC(=O)Cn1nc(C(F)F)c(Cl)c1C1CC1)c1ccccc1
InChIInChI=1S/C16H15ClF2N4O2/c17-12-13(15(18)19)21-23(14(12)9-6-7-9)8-11(24)25-22-16(20)10-4-2-1-3-5-10/h1-5,9,15H,6-8H2,(H2,20,22)
InChIKeyYRQMPPRGQJHVRB-UHFFFAOYSA-N
XLogP3.22
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 53.22
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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Related Compounds

[[Amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
CID 2780341
[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
CID 5709206
N'-({3-[5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]allanoyl}oxy)-4-(trifluoromethyl)benze
CID 5917227
[(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 19290047
[(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 19290048
[(Z)-[amino(phenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate
CID 19290057
[(Z)-[amino(phenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
CID 19290061
[(Z)-[amino(phenyl)methylidene]amino] 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 19290069
[(Z)-[amino(phenyl)methylidene]amino] 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 19290074
[(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 19290089
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(4-chloro-3-methylpyrazol-1-yl)acetate
CID 19291866
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 19291885

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate (CID 19290083) is [(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate is N/C(=N\OC(=O)Cn1nc(C(F)F)c(Cl)c1C1CC1)c1ccccc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is YRQMPPRGQJHVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O2/c17-12-13(15(18)19)21-23(14(12)9-6-7-9)8-11(24)25-22-16(20)10-4-2-1-3-5-10/h1-5,9,15H,6-8H2,(H2,20,22).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
[(Z)-[amino(phenyl)methylidene]amino] 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 368.77 g/mol, XLogP of 3.22, 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-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 19290083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).