(E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one

C15H17N3O — CID 116605618

IUPAC(E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
SMILESCCCn1cc(C(=O)/C=C/c2ccc(N)cc2)cn1
InChIInChI=1S/C15H17N3O/c1-2-9-18-11-13(10-17-18)15(19)8-5-12-3-6-14(16)7-4-12/h3-8,10-11H,2,9,16H2,1H3/b8-5+
InChIKeyAZQRBVFXQBDNER-VMPITWQZSA-N
MW255.32 g/mol
LogP2.77
Rot. Bonds5

About (E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 116605618) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
PubChem CID116605618
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name(E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
SMILESCCCn1cc(C(=O)/C=C/c2ccc(N)cc2)cn1
InChIInChI=1S/C15H17N3O/c1-2-9-18-11-13(10-17-18)15(19)8-5-12-3-6-14(16)7-4-12/h3-8,10-11H,2,9,16H2,1H3/b8-5+
InChIKeyAZQRBVFXQBDNER-VMPITWQZSA-N
XLogP2.77
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543580
1-(1-ethylpyrazol-4-yl)-3-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 76871051
3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one
CID 116612661
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 47436248
(E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one
CID 114670921
(E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 47079842
(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19584527
(Z)-3-(4-acetamidophenyl)-N-(1-propylpyrazol-4-yl)prop-2-enamide
CID 97359500
(E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one
CID 114670925
3-(4-ethylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878040
(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543525
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 48837152

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one (CID 116605618) is (E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one is CCCn1cc(C(=O)/C=C/c2ccc(N)cc2)cn1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is AZQRBVFXQBDNER-VMPITWQZSA-N. The full InChI is InChI=1S/C15H17N3O/c1-2-9-18-11-13(10-17-18)15(19)8-5-12-3-6-14(16)7-4-12/h3-8,10-11H,2,9,16H2,1H3/b8-5+.
What are the key properties of (E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 255.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 116605618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).