(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one

C19H15ClN2O — CID 6048412

IUPAC(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1ccccc1
InChIInChI=1S/C19H15ClN2O/c1-14-17(12-13-18(23)15-8-4-2-5-9-15)19(20)22(21-14)16-10-6-3-7-11-16/h2-13H,1H3/b13-12+
InChIKeyUUIBLEFZMRHXHR-OUKQBFOZSA-N
MW322.80 g/mol
LogP4.73
Rot. Bonds4

About (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one (PubChem CID 6048412) has the molecular formula C19H15ClN2O and a molecular weight of 322.80 g/mol. Its IUPAC name is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
PubChem CID6048412
Molecular FormulaC19H15ClN2O
Molecular Weight322.80 g/mol
Exact Mass322.09
IUPAC Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1ccccc1
InChIInChI=1S/C19H15ClN2O/c1-14-17(12-13-18(23)15-8-4-2-5-9-15)19(20)22(21-14)16-10-6-3-7-11-16/h2-13H,1H3/b13-12+
InChIKeyUUIBLEFZMRHXHR-OUKQBFOZSA-N
XLogP4.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 54.73
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

propan-2-yl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 35538457
(E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one
CID 51350080
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetic acid
CID 9447713
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110001018
3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54736161
(Z)-1-phenyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 92966364
S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate
CID 169458546
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886383
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide
CID 86951090
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583271
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(cyclopropylmethyl)-N-ethylprop-2-enamide
CID 86939441
methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate
CID 76877744

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one (CID 6048412) is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one is Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1ccccc1.
What is the InChIKey of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one?
The InChIKey is UUIBLEFZMRHXHR-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H15ClN2O/c1-14-17(12-13-18(23)15-8-4-2-5-9-15)19(20)22(21-14)16-10-6-3-7-11-16/h2-13H,1H3/b13-12+.
What are the key properties of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one?
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one has a molecular weight of 322.80 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 6048412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).