[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium

C20H18ClN2O+ — CID 144798856

IUPAC[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium
SMILESCc1ccc(-c2cc(/C=C/C(=O)c3ccc([ClH+])cc3)[nH]n2)cc1C
InChIInChI=1S/C20H17ClN2O/c1-13-3-4-16(11-14(13)2)19-12-18(22-23-19)9-10-20(24)15-5-7-17(21)8-6-15/h3-12,21H,1-2H3/p+1
InChIKeyYBLUOWOGSAIDAZ-UHFFFAOYSA-O
MW337.83 g/mol
LogP4.29
Rot. Bonds4

About [4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium

[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium (PubChem CID 144798856) has the molecular formula C20H18ClN2O+ and a molecular weight of 337.83 g/mol. Its IUPAC name is [4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium.

Molecular Properties

Compound Name[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium
PubChem CID144798856
Molecular FormulaC20H18ClN2O+
Molecular Weight337.83 g/mol
Exact Mass337.11
IUPAC Name[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium
SMILESCc1ccc(-c2cc(/C=C/C(=O)c3ccc([ClH+])cc3)[nH]n2)cc1C
InChIInChI=1S/C20H17ClN2O/c1-13-3-4-16(11-14(13)2)19-12-18(22-23-19)9-10-20(24)15-5-7-17(21)8-6-15/h3-12,21H,1-2H3/p+1
InChIKeyYBLUOWOGSAIDAZ-UHFFFAOYSA-O
XLogP4.29
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-chlorophenyl)-1H-indazol-3-yl]propan-1-one
CID 168271290
N'-(4-chlorobenzylidene)-3-(2-naphthyl)-1H-pyrazole-5-carbohydrazide
CID 5342753
N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 9625281
3-(4-chlorophenyl)-N-[2-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 16022575
N'-(1-(4-Chlorophenyl)ethylidene)-3-(4-ethylphenyl)-1H-pyrazole-5-carbohydrazide
CID 5513843
N'-(2,4-Dichlorobenzylidene)-3-(4-isobutylphenyl)-1H-pyrazole-5-carbohydrazide
CID 6889159
1-(4-Chlorophenyl)-3-[3-(4-fluorophenyl)-1h-pyrazol-4-yl]prop-2-en-1-one
CID 129763960
3-(4-chlorophenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5509725
(E)-N'-(4-chlorobenzylidene)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 6862363
(3-phenyl-1H-pyrazol-5-yl)-(2,4,6-trimethylphenyl)methanone
CID 135066254
(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethanone
CID 12211880
(4-chlorophenyl)-(3,4-diphenyl-1H-pyrazol-5-yl)methanone
CID 72943245

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium?
The IUPAC name of [4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium (CID 144798856) is [4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium.
What is the SMILES notation for [4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium?
The canonical SMILES for [4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium is Cc1ccc(-c2cc(/C=C/C(=O)c3ccc([ClH+])cc3)[nH]n2)cc1C.
What is the InChIKey of [4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium?
The InChIKey is YBLUOWOGSAIDAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17ClN2O/c1-13-3-4-16(11-14(13)2)19-12-18(22-23-19)9-10-20(24)15-5-7-17(21)8-6-15/h3-12,21H,1-2H3/p+1.
What are the key properties of [4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium?
[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium has a molecular weight of 337.83 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium is sourced from PubChem (CID 144798856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).