4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde

C16H17ClN4O2 — CID 110336238

IUPAC4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde
SMILESCn1nc(C(=O)N2CCN(C=O)CC2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN4O2/c1-19-15(12-2-4-13(17)5-3-12)10-14(18-19)16(23)21-8-6-20(11-22)7-9-21/h2-5,10-11H,6-9H2,1H3
InChIKeyBKPLLMOGKVSUIZ-UHFFFAOYSA-N
MW332.79 g/mol
LogP1.65
Rot. Bonds3

About 4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde

4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 110336238) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID110336238
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde
SMILESCn1nc(C(=O)N2CCN(C=O)CC2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN4O2/c1-19-15(12-2-4-13(17)5-3-12)10-14(18-19)16(23)21-8-6-20(11-22)7-9-21/h2-5,10-11H,6-9H2,1H3
InChIKeyBKPLLMOGKVSUIZ-UHFFFAOYSA-N
XLogP1.65
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole-3-carbonyl]piperazine-1-carbaldehyde
CID 110336572
[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110336253
(4-methylpiperazin-1-yl)-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone
CID 110336479
4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde
CID 110336762
1-[4-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 110336273
N-(3-chlorophenyl)-4-(1-methyl-5-phenylpyrazole-3-carbonyl)piperazine-1-carboxamide
CID 164898192
ethyl 4-[1-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 110299419
[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 110299520
[1-methyl-5-(4-methylphenyl)pyrazol-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110299420
5-(4-chlorophenyl)-N,N-diethyl-1-methylpyrazole-3-carboxamide
CID 110336255
[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]-morpholin-4-ylmethanone
CID 110336268
[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 110244283

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde (CID 110336238) is 4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde is Cn1nc(C(=O)N2CCN(C=O)CC2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is BKPLLMOGKVSUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-19-15(12-2-4-13(17)5-3-12)10-14(18-19)16(23)21-8-6-20(11-22)7-9-21/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde?
4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 332.79 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110336238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).