N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

C22H20N6O — CID 5343000

IUPACN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C22H20N6O/c1-15-19(16(2)28(27-15)18-11-7-4-8-12-18)14-23-26-22(29)21-13-20(24-25-21)17-9-5-3-6-10-17/h3-14H,1-2H3,(H,24,25)(H,26,29)/b23-14+
InChIKeyMVBKUFCOWPEERW-OEAKJJBVSA-N
MW384.44 g/mol
LogP3.64
Rot. Bonds5

About N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 5343000) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID5343000
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C22H20N6O/c1-15-19(16(2)28(27-15)18-11-7-4-8-12-18)14-23-26-22(29)21-13-20(24-25-21)17-9-5-3-6-10-17/h3-14H,1-2H3,(H,24,25)(H,26,29)/b23-14+
InChIKeyMVBKUFCOWPEERW-OEAKJJBVSA-N
XLogP3.64
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (CID 5343000) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is MVBKUFCOWPEERW-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H20N6O/c1-15-19(16(2)28(27-15)18-11-7-4-8-12-18)14-23-26-22(29)21-13-20(24-25-21)17-9-5-3-6-10-17/h3-14H,1-2H3,(H,24,25)(H,26,29)/b23-14+.
What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5343000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).