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

C16H15ClN2O3 — CID 2405159

IUPAC2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=C[C@@H](c3ccco3)N(C(=O)CCl)N2)cc1
InChIInChI=1S/C16H15ClN2O3/c1-21-12-6-4-11(5-7-12)13-9-14(15-3-2-8-22-15)19(18-13)16(20)10-17/h2-9,14,18H,10H2,1H3/t14-/m0/s1
InChIKeyYEKDRBONPXUUPR-AWEZNQCLSA-N
MW318.76 g/mol
LogP2.96
Rot. Bonds4

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

2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone (PubChem CID 2405159) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone
PubChem CID2405159
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=C[C@@H](c3ccco3)N(C(=O)CCl)N2)cc1
InChIInChI=1S/C16H15ClN2O3/c1-21-12-6-4-11(5-7-12)13-9-14(15-3-2-8-22-15)19(18-13)16(20)10-17/h2-9,14,18H,10H2,1H3/t14-/m0/s1
InChIKeyYEKDRBONPXUUPR-AWEZNQCLSA-N
XLogP2.96
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-(2-methylpropyl)azanium
CID 2408005
2-(butylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2407911
[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2529292
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] prop-2-enoate
CID 2086803
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] benzoate
CID 2366992
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2637525
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2414769
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2463367
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 2351265
4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 7011236
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2490897
N-[4-[2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71617915

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone (CID 2405159) is 2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=C[C@@H](c3ccco3)N(C(=O)CCl)N2)cc1.
What is the InChIKey of 2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone?
The InChIKey is YEKDRBONPXUUPR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-21-12-6-4-11(5-7-12)13-9-14(15-3-2-8-22-15)19(18-13)16(20)10-17/h2-9,14,18H,10H2,1H3/t14-/m0/s1.
What are the key properties of 2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone?
2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone has a molecular weight of 318.76 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 2405159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).