(3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone

C13H13N3O — CID 67160865

IUPAC(3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone
SMILESC=CCn1cc(C(=O)c2cccc(N)c2)cn1
InChIInChI=1S/C13H13N3O/c1-2-6-16-9-11(8-15-16)13(17)10-4-3-5-12(14)7-10/h2-5,7-9H,1,6,14H2
InChIKeyBSLSVSLKEDHIQT-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.88
Rot. Bonds4

About (3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone

(3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone (PubChem CID 67160865) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is (3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone
PubChem CID67160865
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name(3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone
SMILESC=CCn1cc(C(=O)c2cccc(N)c2)cn1
InChIInChI=1S/C13H13N3O/c1-2-6-16-9-11(8-15-16)13(17)10-4-3-5-12(14)7-10/h2-5,7-9H,1,6,14H2
InChIKeyBSLSVSLKEDHIQT-UHFFFAOYSA-N
XLogP1.88
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone?
The IUPAC name of (3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone (CID 67160865) is (3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone.
What is the SMILES notation for (3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone?
The canonical SMILES for (3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone is C=CCn1cc(C(=O)c2cccc(N)c2)cn1.
What is the InChIKey of (3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone?
The InChIKey is BSLSVSLKEDHIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-6-16-9-11(8-15-16)13(17)10-4-3-5-12(14)7-10/h2-5,7-9H,1,6,14H2.
What are the key properties of (3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone?
(3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone has a molecular weight of 227.27 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone is sourced from PubChem (CID 67160865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).