5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C17H22N4O — CID 6865516

IUPAC5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)c1ccc(/C=N/NC(=O)c2cc(C(C)C)[nH]n2)cc1
InChIInChI=1S/C17H22N4O/c1-11(2)14-7-5-13(6-8-14)10-18-21-17(22)16-9-15(12(3)4)19-20-16/h5-12H,1-4H3,(H,19,20)(H,21,22)/b18-10+
InChIKeyUUYSUYUPTJNPDE-VCHYOVAHSA-N
MW298.39 g/mol
LogP3.42
Rot. Bonds5

About 5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6865516) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6865516
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)c1ccc(/C=N/NC(=O)c2cc(C(C)C)[nH]n2)cc1
InChIInChI=1S/C17H22N4O/c1-11(2)14-7-5-13(6-8-14)10-18-21-17(22)16-9-15(12(3)4)19-20-16/h5-12H,1-4H3,(H,19,20)(H,21,22)/b18-10+
InChIKeyUUYSUYUPTJNPDE-VCHYOVAHSA-N
XLogP3.42
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.42
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 5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 6865516) is 5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is CC(C)c1ccc(/C=N/NC(=O)c2cc(C(C)C)[nH]n2)cc1.
What is the InChIKey of 5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is UUYSUYUPTJNPDE-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H22N4O/c1-11(2)14-7-5-13(6-8-14)10-18-21-17(22)16-9-15(12(3)4)19-20-16/h5-12H,1-4H3,(H,19,20)(H,21,22)/b18-10+.
What are the key properties of 5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6865516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).