5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

C18H15N5O — CID 71737561

IUPAC5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCOc1cccc(/C=N/c2n[nH]c(Nc3ccccc3)c2C#N)c1
InChIInChI=1S/C18H15N5O/c1-24-15-9-5-6-13(10-15)12-20-17-16(11-19)18(23-22-17)21-14-7-3-2-4-8-14/h2-10,12H,1H3,(H2,21,22,23)/b20-12+
InChIKeyIMEZOMPMPAJSSU-UDWIEESQSA-N
MW317.35 g/mol
LogP3.78
Rot. Bonds5

About 5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 71737561) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID71737561
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCOc1cccc(/C=N/c2n[nH]c(Nc3ccccc3)c2C#N)c1
InChIInChI=1S/C18H15N5O/c1-24-15-9-5-6-13(10-15)12-20-17-16(11-19)18(23-22-17)21-14-7-3-2-4-8-14/h2-10,12H,1H3,(H2,21,22,23)/b20-12+
InChIKeyIMEZOMPMPAJSSU-UDWIEESQSA-N
XLogP3.78
TPSA86.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (CID 71737561) is 5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is COc1cccc(/C=N/c2n[nH]c(Nc3ccccc3)c2C#N)c1.
What is the InChIKey of 5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is IMEZOMPMPAJSSU-UDWIEESQSA-N. The full InChI is InChI=1S/C18H15N5O/c1-24-15-9-5-6-13(10-15)12-20-17-16(11-19)18(23-22-17)21-14-7-3-2-4-8-14/h2-10,12H,1H3,(H2,21,22,23)/b20-12+.
What are the key properties of 5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 317.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 71737561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).