3-(4-chloro-1-methylpyrazol-5-yl)pentanal

C9H13ClN2O — CID 83831795

IUPAC3-(4-chloro-1-methylpyrazol-5-yl)pentanal
SMILESCCC(CC=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H13ClN2O/c1-3-7(4-5-13)9-8(10)6-11-12(9)2/h5-7H,3-4H2,1-2H3
InChIKeyHTXPTDSHZHEJPV-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.16
Rot. Bonds4

About 3-(4-chloro-1-methylpyrazol-5-yl)pentanal

3-(4-chloro-1-methylpyrazol-5-yl)pentanal (PubChem CID 83831795) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-5-yl)pentanal.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-5-yl)pentanal
PubChem CID83831795
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name3-(4-chloro-1-methylpyrazol-5-yl)pentanal
SMILESCCC(CC=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H13ClN2O/c1-3-7(4-5-13)9-8(10)6-11-12(9)2/h5-7H,3-4H2,1-2H3
InChIKeyHTXPTDSHZHEJPV-UHFFFAOYSA-N
XLogP2.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-1-methylpyrazol-5-yl)butanal
CID 83828959
1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-ol
CID 114635183
1-(4-chloro-1-methylpyrazol-5-yl)-N-propylpropan-1-amine
CID 114647778
2-(4-chloro-1-methylpyrazol-5-yl)propan-1-amine
CID 83827347
1-(4-chloro-1-methylpyrazol-5-yl)-2-methoxybutan-1-amine
CID 114660965
1-(4-chloro-1-methylpyrazol-5-yl)but-3-enylhydrazine
CID 105269743
(3R)-3-amino-3-(4-chloro-1-methylpyrazol-5-yl)propanamide
CID 130936273
3-(4-chloro-1-methylpyrazol-5-yl)-N-ethylbutan-2-amine
CID 114662988
[2-butan-2-ylsulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethyl]hydrazine
CID 105227220
1-(4-chloro-1-methylpyrazol-5-yl)-2-ethoxy-N-ethylethanamine
CID 114655981
1-(4-chloro-1-methylpyrazol-5-yl)heptan-1-ol
CID 114635666
1-(4-chloro-1-methylpyrazol-5-yl)nonan-1-ol
CID 115836753

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)pentanal?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)pentanal (CID 83831795) is 3-(4-chloro-1-methylpyrazol-5-yl)pentanal.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-5-yl)pentanal?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-5-yl)pentanal is CCC(CC=O)c1c(Cl)cnn1C.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-5-yl)pentanal?
The InChIKey is HTXPTDSHZHEJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-3-7(4-5-13)9-8(10)6-11-12(9)2/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(4-chloro-1-methylpyrazol-5-yl)pentanal?
3-(4-chloro-1-methylpyrazol-5-yl)pentanal has a molecular weight of 200.67 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-5-yl)pentanal is sourced from PubChem (CID 83831795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).