N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C17H22N4O3 — CID 7098508

IUPACN-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(/C(C)=N/NC(=O)c2cc(C(C)C)[nH]n2)cc1OC
InChIInChI=1S/C17H22N4O3/c1-10(2)13-9-14(20-19-13)17(22)21-18-11(3)12-6-7-15(23-4)16(8-12)24-5/h6-10H,1-5H3,(H,19,20)(H,21,22)/b18-11+
InChIKeyRZFTXCWESLHPRE-WOJGMQOQSA-N
MW330.39 g/mol
LogP2.70
Rot. Bonds6

About N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide

N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 7098508) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID7098508
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC NameN-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(/C(C)=N/NC(=O)c2cc(C(C)C)[nH]n2)cc1OC
InChIInChI=1S/C17H22N4O3/c1-10(2)13-9-14(20-19-13)17(22)21-18-11(3)12-6-7-15(23-4)16(8-12)24-5/h6-10H,1-5H3,(H,19,20)(H,21,22)/b18-11+
InChIKeyRZFTXCWESLHPRE-WOJGMQOQSA-N
XLogP2.70
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.70
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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Related Compounds

5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide
CID 681554
N-[1-(4-aminophenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 742328
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 51057015
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 6068774
N-[(E)-1-(4-nitrophenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 5403042
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 5336811
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-ethylpyridine-2-carboxamide
CID 171980836
3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3413332
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 135547214
5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 761807

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 7098508) is N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide is COc1ccc(/C(C)=N/NC(=O)c2cc(C(C)C)[nH]n2)cc1OC.
What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is RZFTXCWESLHPRE-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-10(2)13-9-14(20-19-13)17(22)21-18-11(3)12-6-7-15(23-4)16(8-12)24-5/h6-10H,1-5H3,(H,19,20)(H,21,22)/b18-11+.
What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 7098508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).