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

C17H22N4O4 — CID 761807

IUPAC5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cc(C=NNC(=O)c2cc(C(C)C)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C17H22N4O4/c1-10(2)12-8-13(20-19-12)17(22)21-18-9-11-6-14(23-3)16(25-5)15(7-11)24-4/h6-10H,1-5H3,(H,19,20)(H,21,22)
InChIKeyYDFZVJFUPHFWSH-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.32
Rot. Bonds7

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

5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 761807) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID761807
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cc(C=NNC(=O)c2cc(C(C)C)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C17H22N4O4/c1-10(2)12-8-13(20-19-12)17(22)21-18-9-11-6-14(23-3)16(25-5)15(7-11)24-4/h6-10H,1-5H3,(H,19,20)(H,21,22)
InChIKeyYDFZVJFUPHFWSH-UHFFFAOYSA-N
XLogP2.32
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1351155
6-oxo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyridazine-3-carboxamide
CID 869840
N-[(4-fluorophenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 761805
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 136750123
5-(5-methylthiophen-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5445595
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 136884266
N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 847629
1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 92856854
[4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 3461065
N-[(Z)-1H-indol-3-ylmethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 136823985
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6321940
3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
CID 119214201

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 761807) is 5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is COc1cc(C=NNC(=O)c2cc(C(C)C)[nH]n2)cc(OC)c1OC.
What is the InChIKey of 5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is YDFZVJFUPHFWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10(2)12-8-13(20-19-12)17(22)21-18-9-11-6-14(23-3)16(25-5)15(7-11)24-4/h6-10H,1-5H3,(H,19,20)(H,21,22).
What are the key properties of 5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 761807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).