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

C23H18ClN3O2 — CID 25392249

IUPAC1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-ethynylanilino)ethanone
SMILESC#Cc1cccc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c1
InChIInChI=1S/C23H18ClN3O2/c1-2-16-5-3-6-19(13-16)25-15-23(28)27-21(22-7-4-12-29-22)14-20(26-27)17-8-10-18(24)11-9-17/h1,3-13,21,25H,14-15H2/t21-/m0/s1
InChIKeyDZAFOICBQALYFR-NRFANRHFSA-N
MW403.87 g/mol
LogP4.70
Rot. Bonds5

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

1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-ethynylanilino)ethanone (PubChem CID 25392249) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-ethynylanilino)ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-ethynylanilino)ethanone
PubChem CID25392249
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-ethynylanilino)ethanone
SMILESC#Cc1cccc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c1
InChIInChI=1S/C23H18ClN3O2/c1-2-16-5-3-6-19(13-16)25-15-23(28)27-21(22-7-4-12-29-22)14-20(26-27)17-8-10-18(24)11-9-17/h1,3-13,21,25H,14-15H2/t21-/m0/s1
InChIKeyDZAFOICBQALYFR-NRFANRHFSA-N
XLogP4.70
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 98398255
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
N-[3-[[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-methylphenyl]propanamide
CID 55893349
5-chloro-2-[[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]benzamide
CID 60587810
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-methylanilino)ethanone
CID 78792990
3-[[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N,N-dimethylbenzenesulfonamide
CID 41236436
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 1384335
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
CID 7447846
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-methylphenoxy)ethanone
CID 7788818
1-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531142
1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3,5-difluoroanilino)ethanone
CID 35811357
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8918753

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-ethynylanilino)ethanone?
The IUPAC name of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-ethynylanilino)ethanone (CID 25392249) is 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-ethynylanilino)ethanone.
What is the SMILES notation for 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-ethynylanilino)ethanone?
The canonical SMILES for 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-ethynylanilino)ethanone is C#Cc1cccc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c1.
What is the InChIKey of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-ethynylanilino)ethanone?
The InChIKey is DZAFOICBQALYFR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c1-2-16-5-3-6-19(13-16)25-15-23(28)27-21(22-7-4-12-29-22)14-20(26-27)17-8-10-18(24)11-9-17/h1,3-13,21,25H,14-15H2/t21-/m0/s1.
What are the key properties of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-ethynylanilino)ethanone?
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-ethynylanilino)ethanone has a molecular weight of 403.87 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-ethynylanilino)ethanone is sourced from PubChem (CID 25392249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).