(E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one

C14H15N3O2 — CID 114670921

IUPAC(E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one
SMILESCOc1cnn(C)c1C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H15N3O2/c1-17-14(13(19-2)9-16-17)12(18)8-5-10-3-6-11(15)7-4-10/h3-9H,15H2,1-2H3/b8-5+
InChIKeyCNFGKDKKATZPSP-VMPITWQZSA-N
MW257.29 g/mol
LogP1.91
Rot. Bonds4

About (E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one

(E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one (PubChem CID 114670921) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one
PubChem CID114670921
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name(E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one
SMILESCOc1cnn(C)c1C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H15N3O2/c1-17-14(13(19-2)9-16-17)12(18)8-5-10-3-6-11(15)7-4-10/h3-9H,15H2,1-2H3/b8-5+
InChIKeyCNFGKDKKATZPSP-VMPITWQZSA-N
XLogP1.91
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4-aminophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 114668105
(E)-1-(4-methoxy-1-methylpyrazol-5-yl)pent-2-en-1-one
CID 103454159
(E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
CID 116605618
(E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one
CID 114670925
methyl 4-methoxy-1-methylpyrazole-5-carboxylate
CID 106942430
1-(4-bromo-1-methylpyrazol-5-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 4776396
(4-methoxy-1-methylpyrazol-5-yl)-(2-methylcyclopropyl)methanone
CID 114640859
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563214
3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4866840
(E)-3-(4-aminophenyl)-N-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 115343890
(2R)-2-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-2-phenylethanone
CID 104940695
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550787

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one (CID 114670921) is (E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one is COc1cnn(C)c1C(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one?
The InChIKey is CNFGKDKKATZPSP-VMPITWQZSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-17-14(13(19-2)9-16-17)12(18)8-5-10-3-6-11(15)7-4-10/h3-9H,15H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one has a molecular weight of 257.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 114670921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).