(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one

C21H20N2O — CID 17129313

IUPAC(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c(C)n1
InChIInChI=1S/C21H20N2O/c1-3-23-15-20(16(2)22-23)13-14-21(24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-15H,3H2,1-2H3/b14-13+
InChIKeyDNZGXNFGDNAFKQ-BUHFOSPRSA-N
MW316.40 g/mol
LogP4.77
Rot. Bonds5

About (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one

(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 17129313) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one
PubChem CID17129313
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c(C)n1
InChIInChI=1S/C21H20N2O/c1-3-23-15-20(16(2)22-23)13-14-21(24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-15H,3H2,1-2H3/b14-13+
InChIKeyDNZGXNFGDNAFKQ-BUHFOSPRSA-N
XLogP4.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid
CID 92860596
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19569717
(E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 6311565
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565337
(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enamide
CID 55268244
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
3-(2-chlorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 5175101
(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19584527
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8832954

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one (CID 17129313) is (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one is CCn1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c(C)n1.
What is the InChIKey of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is DNZGXNFGDNAFKQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H20N2O/c1-3-23-15-20(16(2)22-23)13-14-21(24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-15H,3H2,1-2H3/b14-13+.
What are the key properties of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one?
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 316.40 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 17129313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).