[(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C19H17ClN4O2 — CID 155546163

IUPAC[(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)O/N=C(\N)c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN4O2/c1-12-17(13(2)24(22-12)16-9-4-3-5-10-16)19(25)26-23-18(21)14-7-6-8-15(20)11-14/h3-11H,1-2H3,(H2,21,23)
InChIKeyFSWMOPGXAGBCRV-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.62
Rot. Bonds4

About [(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 155546163) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is [(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID155546163
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name[(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)O/N=C(\N)c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN4O2/c1-12-17(13(2)24(22-12)16-9-4-3-5-10-16)19(25)26-23-18(21)14-7-6-8-15(20)11-14/h3-11H,1-2H3,(H2,21,23)
InChIKeyFSWMOPGXAGBCRV-UHFFFAOYSA-N
XLogP3.62
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.62
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-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 155546163) is [(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)O/N=C(\N)c1cccc(Cl)c1.
What is the InChIKey of [(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is FSWMOPGXAGBCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-12-17(13(2)24(22-12)16-9-4-3-5-10-16)19(25)26-23-18(21)14-7-6-8-15(20)11-14/h3-11H,1-2H3,(H2,21,23).
What are the key properties of [(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 368.82 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-chlorophenyl)methylidene]amino] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 155546163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).