1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine

C18H23N3O2 — CID 167035571

IUPAC1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine
SMILESCOc1ccc(/C(=C/C=C(C)C)n2nc(N)cc2C)cc1OC
InChIInChI=1S/C18H23N3O2/c1-12(2)6-8-15(21-13(3)10-18(19)20-21)14-7-9-16(22-4)17(11-14)23-5/h6-11H,1-5H3,(H2,19,20)/b15-8-
InChIKeyQTWXMQBINACGHU-NVNXTCNLSA-N
MW313.40 g/mol
LogP3.65
Rot. Bonds5

About 1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine

1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine (PubChem CID 167035571) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine.

Molecular Properties

Compound Name1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine
PubChem CID167035571
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine
SMILESCOc1ccc(/C(=C/C=C(C)C)n2nc(N)cc2C)cc1OC
InChIInChI=1S/C18H23N3O2/c1-12(2)6-8-15(21-13(3)10-18(19)20-21)14-7-9-16(22-4)17(11-14)23-5/h6-11H,1-5H3,(H2,19,20)/b15-8-
InChIKeyQTWXMQBINACGHU-NVNXTCNLSA-N
XLogP3.65
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(4-methylphenyl)methanone;uranium
CID 163264031
cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone
CID 163264797
carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+)
CID 163264625
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4692933
3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 70025208
1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-N,N,5-tripropylpyrazole-3-carboxamide
CID 163264568
4-(4-amino-1-methylpyrazol-3-yl)oxy-3-methoxybenzamide
CID 103079086
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3,3-bis(3,4-dimethoxyphenyl)prop-2-enal
CID 14347231
1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
1-(3,4-dimethoxyphenyl)pyrazol-3-amine
CID 82392973

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine?
The IUPAC name of 1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine (CID 167035571) is 1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine.
What is the SMILES notation for 1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine?
The canonical SMILES for 1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine is COc1ccc(/C(=C/C=C(C)C)n2nc(N)cc2C)cc1OC.
What is the InChIKey of 1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine?
The InChIKey is QTWXMQBINACGHU-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12(2)6-8-15(21-13(3)10-18(19)20-21)14-7-9-16(22-4)17(11-14)23-5/h6-11H,1-5H3,(H2,19,20)/b15-8-.
What are the key properties of 1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine?
1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine has a molecular weight of 313.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine is sourced from PubChem (CID 167035571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).