methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate

C20H20N4O2 — CID 9075461

IUPACmethyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(C)c(C)c1
InChIInChI=1S/C20H20N4O2/c1-14-9-10-16(11-15(14)2)19-17(12-21-22-20(25)26-3)13-24(23-19)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,22,25)/b21-12-
InChIKeyZQSDMQIMSFEWTE-MTJSOVHGSA-N
MW348.41 g/mol
LogP3.85
Rot. Bonds4

About methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate

methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate (PubChem CID 9075461) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
PubChem CID9075461
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namemethyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(C)c(C)c1
InChIInChI=1S/C20H20N4O2/c1-14-9-10-16(11-15(14)2)19-17(12-21-22-20(25)26-3)13-24(23-19)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,22,25)/b21-12-
InChIKeyZQSDMQIMSFEWTE-MTJSOVHGSA-N
XLogP3.85
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 2423892
methyl N-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]carbamate
CID 9075377
N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 2369310
2-(2-methoxyphenoxy)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 5456741
ethyl N-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 9075938
4-methoxy-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 3532181
2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 6899907
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 7976863
[4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate
CID 139220582
N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 3553633
N-cyclopropyl-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 9352555

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate (CID 9075461) is methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate is COC(=O)N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(C)c(C)c1.
What is the InChIKey of methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate?
The InChIKey is ZQSDMQIMSFEWTE-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-9-10-16(11-15(14)2)19-17(12-21-22-20(25)26-3)13-24(23-19)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,22,25)/b21-12-.
What are the key properties of methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate?
methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate has a molecular weight of 348.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate is sourced from PubChem (CID 9075461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).