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

C13H11ClN2O2S — CID 56807124

IUPAC2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CCl)N1N=C(c2ccsc2)CC1c1ccco1
InChIInChI=1S/C13H11ClN2O2S/c14-7-13(17)16-11(12-2-1-4-18-12)6-10(15-16)9-3-5-19-8-9/h1-5,8,11H,6-7H2
InChIKeyNWBNTIHXXKYHTO-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.26
Rot. Bonds3

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

2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 56807124) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID56807124
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CCl)N1N=C(c2ccsc2)CC1c1ccco1
InChIInChI=1S/C13H11ClN2O2S/c14-7-13(17)16-11(12-2-1-4-18-12)6-10(15-16)9-3-5-19-8-9/h1-5,8,11H,6-7H2
InChIKeyNWBNTIHXXKYHTO-UHFFFAOYSA-N
XLogP3.26
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.26
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

1-[(3R)-3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 99802511
furan-2-yl-[(3R)-3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 100663472
2-chloro-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7128484
N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 30886614
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone
CID 41249193
1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
CID 7128485
2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4961662
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
furan-2-yl-[(3R)-3-(2-hydroxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 97079923
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 7960044
3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 5234783
3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 25401334

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 56807124) is 2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CCl)N1N=C(c2ccsc2)CC1c1ccco1.
What is the InChIKey of 2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is NWBNTIHXXKYHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c14-7-13(17)16-11(12-2-1-4-18-12)6-10(15-16)9-3-5-19-8-9/h1-5,8,11H,6-7H2.
What are the key properties of 2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 294.76 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 56807124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).