5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde

C15H15N3O — CID 82360330

IUPAC5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
SMILESC#CCn1nc(-c2ccc(C)c(C)c2)c(C=O)c1N
InChIInChI=1S/C15H15N3O/c1-4-7-18-15(16)13(9-19)14(17-18)12-6-5-10(2)11(3)8-12/h1,5-6,8-9H,7,16H2,2-3H3
InChIKeyNQSKSQUYTDLFRE-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.19
Rot. Bonds3

About 5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde

5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde (PubChem CID 82360330) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
PubChem CID82360330
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
SMILESC#CCn1nc(-c2ccc(C)c(C)c2)c(C=O)c1N
InChIInChI=1S/C15H15N3O/c1-4-7-18-15(16)13(9-19)14(17-18)12-6-5-10(2)11(3)8-12/h1,5-6,8-9H,7,16H2,2-3H3
InChIKeyNQSKSQUYTDLFRE-UHFFFAOYSA-N
XLogP2.19
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.19
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-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
CID 95995982
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-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-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
CID 82361059
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-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde
CID 82361014
5-amino-3-(4-ethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 82360546
5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde
CID 82360447
5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine
CID 63644498

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde (CID 82360330) is 5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde is C#CCn1nc(-c2ccc(C)c(C)c2)c(C=O)c1N.
What is the InChIKey of 5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde?
The InChIKey is NQSKSQUYTDLFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-4-7-18-15(16)13(9-19)14(17-18)12-6-5-10(2)11(3)8-12/h1,5-6,8-9H,7,16H2,2-3H3.
What are the key properties of 5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde?
5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde has a molecular weight of 253.30 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde is sourced from PubChem (CID 82360330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).