5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde

C13H14ClN3O2 — CID 82360396

IUPAC5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde
SMILESNc1c(C=O)c(-c2ccc(Cl)cc2)nn1CCCO
InChIInChI=1S/C13H14ClN3O2/c14-10-4-2-9(3-5-10)12-11(8-19)13(15)17(16-12)6-1-7-18/h2-5,8,18H,1,6-7,15H2
InChIKeyBPVSRRWPHKVGEC-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.98
Rot. Bonds5

About 5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde

5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde (PubChem CID 82360396) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde
PubChem CID82360396
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde
SMILESNc1c(C=O)c(-c2ccc(Cl)cc2)nn1CCCO
InChIInChI=1S/C13H14ClN3O2/c14-10-4-2-9(3-5-10)12-11(8-19)13(15)17(16-12)6-1-7-18/h2-5,8,18H,1,6-7,15H2
InChIKeyBPVSRRWPHKVGEC-UHFFFAOYSA-N
XLogP1.98
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde
CID 82360347
5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde
CID 82360596
5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde
CID 82360840
5-amino-3-(4-ethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 82360546
2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid
CID 82360954
3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid
CID 82360323
5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 95995977
5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
CID 95995982
5-amino-1-butyl-3-(furan-2-yl)pyrazole-4-carbaldehyde
CID 82360768
5-amino-3-(2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde
CID 82360872
5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
CID 82360901
5-amino-1-ethyl-3-(1-methylbenzimidazol-5-yl)pyrazole-4-carbaldehyde
CID 95996033

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde (CID 82360396) is 5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde is Nc1c(C=O)c(-c2ccc(Cl)cc2)nn1CCCO.
What is the InChIKey of 5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde?
The InChIKey is BPVSRRWPHKVGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-10-4-2-9(3-5-10)12-11(8-19)13(15)17(16-12)6-1-7-18/h2-5,8,18H,1,6-7,15H2.
What are the key properties of 5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde?
5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde has a molecular weight of 279.73 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 82360396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).