5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde

C14H14FN3O2 — CID 82361059

IUPAC5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
SMILESC=CCn1nc(-c2ccc(OC)c(F)c2)c(C=O)c1N
InChIInChI=1S/C14H14FN3O2/c1-3-6-18-14(16)10(8-19)13(17-18)9-4-5-12(20-2)11(15)7-9/h3-5,7-8H,1,6,16H2,2H3
InChIKeyRSPNFHFSMSOXIP-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.28
Rot. Bonds5

About 5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde

5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde (PubChem CID 82361059) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
PubChem CID82361059
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
SMILESC=CCn1nc(-c2ccc(OC)c(F)c2)c(C=O)c1N
InChIInChI=1S/C14H14FN3O2/c1-3-6-18-14(16)10(8-19)13(17-18)9-4-5-12(20-2)11(15)7-9/h3-5,7-8H,1,6,16H2,2H3
InChIKeyRSPNFHFSMSOXIP-UHFFFAOYSA-N
XLogP2.28
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
CID 82360901
2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid
CID 82360954
3-ethyl-5-(3-fluoro-4-methoxyphenyl)imidazol-4-amine
CID 65096261
5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde
CID 82360840
5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
CID 82360330
5-(4-methoxy-3-methylphenyl)-3-prop-2-enylimidazol-4-amine
CID 62226555
2-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methylimidazol-4-amine
CID 65096550
3-ethyl-5-(3-fluoro-4-methoxyphenyl)-2-methylimidazol-4-amine
CID 65096402
5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde
CID 82360596
4-(4-ethenylphenyl)-2-fluoro-1-methoxybenzene
CID 25270619
3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid
CID 82360323
5-(4-methoxy-3-methylphenyl)-2-methyl-3-prop-2-enylimidazol-4-amine
CID 62224174

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde (CID 82361059) is 5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde is C=CCn1nc(-c2ccc(OC)c(F)c2)c(C=O)c1N.
What is the InChIKey of 5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The InChIKey is RSPNFHFSMSOXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-3-6-18-14(16)10(8-19)13(17-18)9-4-5-12(20-2)11(15)7-9/h3-5,7-8H,1,6,16H2,2H3.
What are the key properties of 5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde has a molecular weight of 275.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde is sourced from PubChem (CID 82361059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).