5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde

C16H20FN3O — CID 82360840

IUPAC5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde
SMILESCCCCCn1nc(-c2ccc(F)c(C)c2)c(C=O)c1N
InChIInChI=1S/C16H20FN3O/c1-3-4-5-8-20-16(18)13(10-21)15(19-20)12-6-7-14(17)11(2)9-12/h6-7,9-10H,3-5,8,18H2,1-2H3
InChIKeyQIEQDIMVEIABLH-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.58
Rot. Bonds6

About 5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde

5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde (PubChem CID 82360840) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde
PubChem CID82360840
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde
SMILESCCCCCn1nc(-c2ccc(F)c(C)c2)c(C=O)c1N
InChIInChI=1S/C16H20FN3O/c1-3-4-5-8-20-16(18)13(10-21)15(19-20)12-6-7-14(17)11(2)9-12/h6-7,9-10H,3-5,8,18H2,1-2H3
InChIKeyQIEQDIMVEIABLH-UHFFFAOYSA-N
XLogP3.58
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid
CID 82360323
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-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
CID 82360330
5-amino-3-(2-methoxyphenyl)-1-pentylpyrazole-4-carbaldehyde
CID 82360682
5-amino-1-butyl-3-(furan-2-yl)pyrazole-4-carbaldehyde
CID 82360768
5-amino-3-(4-ethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 82360546
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-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde
CID 82360447
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde (CID 82360840) is 5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde is CCCCCn1nc(-c2ccc(F)c(C)c2)c(C=O)c1N.
What is the InChIKey of 5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde?
The InChIKey is QIEQDIMVEIABLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-3-4-5-8-20-16(18)13(10-21)15(19-20)12-6-7-14(17)11(2)9-12/h6-7,9-10H,3-5,8,18H2,1-2H3.
What are the key properties of 5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde?
5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde has a molecular weight of 289.35 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde is sourced from PubChem (CID 82360840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).