2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C16H15ClN2O2S — CID 66488770

IUPAC2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cccc(C2=NN(C(=O)CCl)C(c3cccs3)C2)c1
InChIInChI=1S/C16H15ClN2O2S/c1-21-12-5-2-4-11(8-12)13-9-14(15-6-3-7-22-15)19(18-13)16(20)10-17/h2-8,14H,9-10H2,1H3
InChIKeyRCROIMCSOUDERN-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.67
Rot. Bonds4

About 2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 66488770) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is 2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID66488770
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cccc(C2=NN(C(=O)CCl)C(c3cccs3)C2)c1
InChIInChI=1S/C16H15ClN2O2S/c1-21-12-5-2-4-11(8-12)13-9-14(15-6-3-7-22-15)19(18-13)16(20)10-17/h2-8,14H,9-10H2,1H3
InChIKeyRCROIMCSOUDERN-UHFFFAOYSA-N
XLogP3.67
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488976
N-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 30886618
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4961662
N-[2-[(3R)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 93133585
2-chloro-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 5019320
2-[(3S)-5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 40946912
2-chloro-1-[5-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71844508
1-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 18359788
[(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 124728864
1-[(3S)-5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 100659692
[(3R)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 97063985

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 66488770) is 2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1cccc(C2=NN(C(=O)CCl)C(c3cccs3)C2)c1.
What is the InChIKey of 2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is RCROIMCSOUDERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-21-12-5-2-4-11(8-12)13-9-14(15-6-3-7-22-15)19(18-13)16(20)10-17/h2-8,14H,9-10H2,1H3.
What are the key properties of 2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 334.83 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 66488770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).