4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde

C18H22N4O3 — CID 110336762

IUPAC4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(C)cc1-c1cc(C(=O)N2CCN(C=O)CC2)nn1C
InChIInChI=1S/C18H22N4O3/c1-13-4-5-17(25-3)14(10-13)16-11-15(19-20(16)2)18(24)22-8-6-21(12-23)7-9-22/h4-5,10-12H,6-9H2,1-3H3
InChIKeyHJQQZDIBYVWQPW-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.32
Rot. Bonds4

About 4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde

4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 110336762) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID110336762
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(C)cc1-c1cc(C(=O)N2CCN(C=O)CC2)nn1C
InChIInChI=1S/C18H22N4O3/c1-13-4-5-17(25-3)14(10-13)16-11-15(19-20(16)2)18(24)22-8-6-21(12-23)7-9-22/h4-5,10-12H,6-9H2,1-3H3
InChIKeyHJQQZDIBYVWQPW-UHFFFAOYSA-N
XLogP1.32
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110336780
[5-(2,5-dimethylphenyl)-1-methylpyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 110336445
4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde
CID 110336238
5-(2-methoxy-5-methylphenyl)-1-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 110336747
5-(2-methoxy-5-methylphenyl)-1-methyl-N-prop-2-enylpyrazole-3-carboxamide
CID 110336745
5-(2-methoxy-5-methylphenyl)-1-methyl-N-propylpyrazole-3-carboxamide
CID 110336742
4-[1-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole-3-carbonyl]piperazine-1-carbaldehyde
CID 110336572
5-(2-methoxy-5-methylphenyl)-1-methyl-N-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 110336758
ethyl 4-[1-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 110299419
2-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]acetic acid
CID 82484421
[5-(2-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 110336589
N-(2,4-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxamide
CID 110336792

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde (CID 110336762) is 4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde is COc1ccc(C)cc1-c1cc(C(=O)N2CCN(C=O)CC2)nn1C.
What is the InChIKey of 4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is HJQQZDIBYVWQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-4-5-17(25-3)14(10-13)16-11-15(19-20(16)2)18(24)22-8-6-21(12-23)7-9-22/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of 4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde?
4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 342.40 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110336762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).