(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one

C18H16ClN3O — CID 19559388

IUPAC(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCCn1cc(Cl)c(/C=C/C(=O)c2cccc(-n3cccc3)c2)n1
InChIInChI=1S/C18H16ClN3O/c1-2-22-13-16(19)17(20-22)8-9-18(23)14-6-5-7-15(12-14)21-10-3-4-11-21/h3-13H,2H2,1H3/b9-8+
InChIKeyXGCLRPRFKHSEFB-CMDGGOBGSA-N
MW325.80 g/mol
LogP4.24
Rot. Bonds5

About (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one

(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559388) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
PubChem CID19559388
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCCn1cc(Cl)c(/C=C/C(=O)c2cccc(-n3cccc3)c2)n1
InChIInChI=1S/C18H16ClN3O/c1-2-22-13-16(19)17(20-22)8-9-18(23)14-6-5-7-15(12-14)21-10-3-4-11-21/h3-13H,2H2,1H3/b9-8+
InChIKeyXGCLRPRFKHSEFB-CMDGGOBGSA-N
XLogP4.24
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 19551082
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542952
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19558590
(E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559185
(E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one
CID 19559384
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559203
(E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559242
(E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19551049
(E)-3-(1-ethylpyrazol-3-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562866
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,3-dimethylbenzamide
CID 19450031
(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559364
(E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559308

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559388) is (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is CCn1cc(Cl)c(/C=C/C(=O)c2cccc(-n3cccc3)c2)n1.
What is the InChIKey of (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is XGCLRPRFKHSEFB-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-2-22-13-16(19)17(20-22)8-9-18(23)14-6-5-7-15(12-14)21-10-3-4-11-21/h3-13H,2H2,1H3/b9-8+.
What are the key properties of (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 325.80 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).