(E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one

C13H16N4O — CID 19553223

IUPAC(E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1nccc1/C=C/C(=O)c1ccnn1CC
InChIInChI=1S/C13H16N4O/c1-3-16-11(7-9-14-16)5-6-13(18)12-8-10-15-17(12)4-2/h5-10H,3-4H2,1-2H3/b6-5+
InChIKeyCGUHFSPEQSEXSY-AATRIKPKSA-N
MW244.30 g/mol
LogP2.02
Rot. Bonds5

About (E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one

(E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19553223) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19553223
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1nccc1/C=C/C(=O)c1ccnn1CC
InChIInChI=1S/C13H16N4O/c1-3-16-11(7-9-14-16)5-6-13(18)12-8-10-15-17(12)4-2/h5-10H,3-4H2,1-2H3/b6-5+
InChIKeyCGUHFSPEQSEXSY-AATRIKPKSA-N
XLogP2.02
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557370
(E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553093
(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19542916
3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one
CID 103458810
(E)-3-(2-chloro-5-nitrophenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553243
2-ethylpyrazole-3-carbaldehyde
CID 7009534
(E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one
CID 103453337
(E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19553198
(Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103090911
(E)-4-(2-ethylpyrazol-3-yl)but-3-en-2-ol
CID 114558316
(E)-3-(2-ethylpyrazol-3-yl)prop-2-en-1-amine
CID 114557615
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553161

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one (CID 19553223) is (E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one is CCn1nccc1/C=C/C(=O)c1ccnn1CC.
What is the InChIKey of (E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is CGUHFSPEQSEXSY-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16N4O/c1-3-16-11(7-9-14-16)5-6-13(18)12-8-10-15-17(12)4-2/h5-10H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one?
(E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 244.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19553223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).