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

C14H16N4O — CID 6867349

IUPACN-[(E)-benzylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)N/N=C/c2ccccc2)n[nH]1
InChIInChI=1S/C14H16N4O/c1-10(2)12-8-13(17-16-12)14(19)18-15-9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,17)(H,18,19)/b15-9+
InChIKeyAUDZHKYEKFXTJF-OQLLNIDSSA-N
MW256.31 g/mol
LogP2.30
Rot. Bonds4

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

N-[(E)-benzylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 6867349) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID6867349
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC NameN-[(E)-benzylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)N/N=C/c2ccccc2)n[nH]1
InChIInChI=1S/C14H16N4O/c1-10(2)12-8-13(17-16-12)14(19)18-15-9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,17)(H,18,19)/b15-9+
InChIKeyAUDZHKYEKFXTJF-OQLLNIDSSA-N
XLogP2.30
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.30
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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Related Compounds

Suprafenacine
CID 6861947
N'-(4-Isopropylbenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
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(E)-3-cyclopropyl-N'-((E)-3-phenylallylidene)-1H-pyrazole-5-carbohydrazide
CID 1828737
3-Isopropyl-N'-(3-phenyl-2-propenylidene)-1H-pyrazole-5-carbohydrazide
CID 1606508
N-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 18870913
US10022354, Example 183
CID 121279732
N'-(4-Ethylbenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 6862328
3-phenyl-1H-pyrazole-5-carbohydrazide
CID 727014
5-methyl-N'-(3-nitrobenzoyl)-1H-pyrazole-3-carbohydrazide
CID 4028568
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5343126
5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 6884814
5-cyclopropyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 6888929

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 6867349) is N-[(E)-benzylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1cc(C(=O)N/N=C/c2ccccc2)n[nH]1.
What is the InChIKey of N-[(E)-benzylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is AUDZHKYEKFXTJF-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H16N4O/c1-10(2)12-8-13(17-16-12)14(19)18-15-9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,17)(H,18,19)/b15-9+.
What are the key properties of N-[(E)-benzylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
N-[(E)-benzylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 256.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6867349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).