5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde

C14H12ClN3O — CID 95995982

IUPAC5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
SMILESC#CCn1nc(-c2ccc(Cl)c(C)c2)c(C=O)c1N
InChIInChI=1S/C14H12ClN3O/c1-3-6-18-14(16)11(8-19)13(17-18)10-4-5-12(15)9(2)7-10/h1,4-5,7-8H,6,16H2,2H3
InChIKeySZLVMORENDLUPJ-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.54
Rot. Bonds3

About 5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde

5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde (PubChem CID 95995982) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
PubChem CID95995982
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
SMILESC#CCn1nc(-c2ccc(Cl)c(C)c2)c(C=O)c1N
InChIInChI=1S/C14H12ClN3O/c1-3-6-18-14(16)11(8-19)13(17-18)10-4-5-12(15)9(2)7-10/h1,4-5,7-8H,6,16H2,2H3
InChIKeySZLVMORENDLUPJ-UHFFFAOYSA-N
XLogP2.54
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
CID 82360330
5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 95995977
3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid
CID 82360323
5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde
CID 82360840
5-amino-1-ethyl-3-(1-methylbenzimidazol-5-yl)pyrazole-4-carbaldehyde
CID 95996033
5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde
CID 82360396
5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde
CID 82361014
2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid
CID 82360954
5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde
CID 82360347
5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
CID 82361059
5-amino-3-(4-ethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 82360546
5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde
CID 82360447

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde (CID 95995982) is 5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde is C#CCn1nc(-c2ccc(Cl)c(C)c2)c(C=O)c1N.
What is the InChIKey of 5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde?
The InChIKey is SZLVMORENDLUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-3-6-18-14(16)11(8-19)13(17-18)10-4-5-12(15)9(2)7-10/h1,4-5,7-8H,6,16H2,2H3.
What are the key properties of 5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde?
5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde has a molecular weight of 273.72 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde is sourced from PubChem (CID 95995982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).