3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide

C16H20N4O — CID 6862010

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide
SMILESCc1ccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C16H20N4O/c1-11-4-6-14(7-5-11)10-17-20-16(21)9-8-15-12(2)18-19-13(15)3/h4-7,10H,8-9H2,1-3H3,(H,18,19)(H,20,21)/b17-10+
InChIKeyOHEDEWBTBALOMB-LICLKQGHSA-N
MW284.36 g/mol
LogP2.42
Rot. Bonds5

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide (PubChem CID 6862010) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide
PubChem CID6862010
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide
SMILESCc1ccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C16H20N4O/c1-11-4-6-14(7-5-11)10-17-20-16(21)9-8-15-12(2)18-19-13(15)3/h4-7,10H,8-9H2,1-3H3,(H,18,19)(H,20,21)/b17-10+
InChIKeyOHEDEWBTBALOMB-LICLKQGHSA-N
XLogP2.42
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide (CID 6862010) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide is Cc1ccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)cc1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide?
The InChIKey is OHEDEWBTBALOMB-LICLKQGHSA-N. The full InChI is InChI=1S/C16H20N4O/c1-11-4-6-14(7-5-11)10-17-20-16(21)9-8-15-12(2)18-19-13(15)3/h4-7,10H,8-9H2,1-3H3,(H,18,19)(H,20,21)/b17-10+.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide has a molecular weight of 284.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide is sourced from PubChem (CID 6862010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).