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

C17H18N6O — CID 5343126

IUPACN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)n[nH]1
InChIInChI=1S/C17H18N6O/c1-11-9-16(20-19-11)17(24)21-18-10-15-12(2)22-23(13(15)3)14-7-5-4-6-8-14/h4-10H,1-3H3,(H,19,20)(H,21,24)/b18-10+
InChIKeyGQZKTKKWWAKNBL-VCHYOVAHSA-N
MW322.37 g/mol
LogP2.28
Rot. Bonds4

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

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 5343126) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID5343126
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)n[nH]1
InChIInChI=1S/C17H18N6O/c1-11-9-16(20-19-11)17(24)21-18-10-15-12(2)22-23(13(15)3)14-7-5-4-6-8-14/h4-10H,1-3H3,(H,19,20)(H,21,24)/b18-10+
InChIKeyGQZKTKKWWAKNBL-VCHYOVAHSA-N
XLogP2.28
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.28
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]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 5343126) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)n[nH]1.
What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is GQZKTKKWWAKNBL-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H18N6O/c1-11-9-16(20-19-11)17(24)21-18-10-15-12(2)22-23(13(15)3)14-7-5-4-6-8-14/h4-10H,1-3H3,(H,19,20)(H,21,24)/b18-10+.
What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 2.28, 4 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]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5343126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).