1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone

C20H16ClN3O4 — CID 9354857

IUPAC1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone
SMILESO=C(COc1cccc[n+]1[O-])N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1
InChIInChI=1S/C20H16ClN3O4/c21-15-8-6-14(7-9-15)16-12-17(18-4-3-11-27-18)24(22-16)19(25)13-28-20-5-1-2-10-23(20)26/h1-11,17H,12-13H2/t17-/m1/s1
InChIKeyPWCMXBUJFCHQGB-QGZVFWFLSA-N
MW397.82 g/mol
LogP3.32
Rot. Bonds5

About 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone

1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone (PubChem CID 9354857) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone.

Molecular Properties

Compound Name1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone
PubChem CID9354857
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone
SMILESO=C(COc1cccc[n+]1[O-])N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1
InChIInChI=1S/C20H16ClN3O4/c21-15-8-6-14(7-9-15)16-12-17(18-4-3-11-27-18)24(22-16)19(25)13-28-20-5-1-2-10-23(20)26/h1-11,17H,12-13H2/t17-/m1/s1
InChIKeyPWCMXBUJFCHQGB-QGZVFWFLSA-N
XLogP3.32
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenoxy)ethanone
CID 7777998
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-yloxyethanone
CID 3355604
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-methylphenoxy)ethanone
CID 7788818
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methylbut-2-enoate
CID 18273285
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 41169406
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 40950158
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methoxybenzoate
CID 16540321
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
CID 8813845
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 7865713
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 16524163
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 25419667

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone?
The IUPAC name of 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone (CID 9354857) is 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone.
What is the SMILES notation for 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone?
The canonical SMILES for 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone is O=C(COc1cccc[n+]1[O-])N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1.
What is the InChIKey of 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone?
The InChIKey is PWCMXBUJFCHQGB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c21-15-8-6-14(7-9-15)16-12-17(18-4-3-11-27-18)24(22-16)19(25)13-28-20-5-1-2-10-23(20)26/h1-11,17H,12-13H2/t17-/m1/s1.
What are the key properties of 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone?
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone has a molecular weight of 397.82 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)oxyethanone is sourced from PubChem (CID 9354857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).