(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one

C16H15N5O — CID 166386338

IUPAC(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ncnn2-c2ccccc2)cnn1C
InChIInChI=1S/C16H15N5O/c1-12-14(10-18-20(12)2)15(22)8-9-16-17-11-19-21(16)13-6-4-3-5-7-13/h3-11H,1-2H3/b9-8+
InChIKeyUOHCWPRBHIQMFM-CMDGGOBGSA-N
MW293.33 g/mol
LogP2.21
Rot. Bonds4

About (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one

(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one (PubChem CID 166386338) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one
PubChem CID166386338
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC Name(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ncnn2-c2ccccc2)cnn1C
InChIInChI=1S/C16H15N5O/c1-12-14(10-18-20(12)2)15(22)8-9-16-17-11-19-21(16)13-6-4-3-5-7-13/h3-11H,1-2H3/b9-8+
InChIKeyUOHCWPRBHIQMFM-CMDGGOBGSA-N
XLogP2.21
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid
CID 71833557
(Z)-1-(1,5-dimethylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 19621426
(E)-3-(4-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247775
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19563093
(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247802
3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4866865
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one
CID 167816958
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563238
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 60591843
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19563280
(1,5-dimethylpyrazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 51309247
1,5-dimethyl-N-phenylpyrazole-4-carboxamide
CID 13031735

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one (CID 166386338) is (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one is Cc1c(C(=O)/C=C/c2ncnn2-c2ccccc2)cnn1C.
What is the InChIKey of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
The InChIKey is UOHCWPRBHIQMFM-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15N5O/c1-12-14(10-18-20(12)2)15(22)8-9-16-17-11-19-21(16)13-6-4-3-5-7-13/h3-11H,1-2H3/b9-8+.
What are the key properties of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one has a molecular weight of 293.33 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 166386338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).