5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

C15H18ClN3O — CID 95995977

IUPAC5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCc1cc(-c2nn(CC(C)C)c(N)c2C=O)ccc1Cl
InChIInChI=1S/C15H18ClN3O/c1-9(2)7-19-15(17)12(8-20)14(18-19)11-4-5-13(16)10(3)6-11/h4-6,8-9H,7,17H2,1-3H3
InChIKeyCZKBDVPQQJZXOX-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.56
Rot. Bonds4

About 5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (PubChem CID 95995977) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
PubChem CID95995977
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCc1cc(-c2nn(CC(C)C)c(N)c2C=O)ccc1Cl
InChIInChI=1S/C15H18ClN3O/c1-9(2)7-19-15(17)12(8-20)14(18-19)11-4-5-13(16)10(3)6-11/h4-6,8-9H,7,17H2,1-3H3
InChIKeyCZKBDVPQQJZXOX-UHFFFAOYSA-N
XLogP3.56
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
CID 95995982
5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 82360731
5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
CID 82360330
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
3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113397407
5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde
CID 82360447
2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid
CID 82360954
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
5-amino-1-ethyl-3-(1-methylbenzimidazol-5-yl)pyrazole-4-carbaldehyde
CID 95996033
5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
CID 82360901

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (CID 95995977) is 5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is Cc1cc(-c2nn(CC(C)C)c(N)c2C=O)ccc1Cl.
What is the InChIKey of 5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The InChIKey is CZKBDVPQQJZXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-9(2)7-19-15(17)12(8-20)14(18-19)11-4-5-13(16)10(3)6-11/h4-6,8-9H,7,17H2,1-3H3.
What are the key properties of 5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde has a molecular weight of 291.78 g/mol, XLogP of 3.56, 4 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-(2-methylpropyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 95995977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).