[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate

C26H27ClN2O5 — CID 98294123

IUPAC[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1
InChIInChI=1S/C26H27ClN2O5/c27-19-5-3-18(4-6-19)20-9-21(22-2-1-7-33-22)29(28-20)23(30)14-34-24(31)25-10-16-8-17(11-25)13-26(32,12-16)15-25/h1-7,16-17,21,32H,8-15H2/t16-,17-,21+,25?,26?/m0/s1
InChIKeyAFZQULUBUKOIDC-QYWOKWQQSA-N
MW482.96 g/mol
LogP4.49
Rot. Bonds5

About [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate (PubChem CID 98294123) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
PubChem CID98294123
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC Name[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1
InChIInChI=1S/C26H27ClN2O5/c27-19-5-3-18(4-6-19)20-9-21(22-2-1-7-33-22)29(28-20)23(30)14-34-24(31)25-10-16-8-17(11-25)13-26(32,12-16)15-25/h1-7,16-17,21,32H,8-15H2/t16-,17-,21+,25?,26?/m0/s1
InChIKeyAFZQULUBUKOIDC-QYWOKWQQSA-N
XLogP4.49
TPSA92.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 25378466
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenoxy)ethanone
CID 7777998
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 41124222
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-chloro-5-methylsulfanylbenzoate
CID 3902467
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 26859964
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 55338795
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510900
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 42978064

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate (CID 98294123) is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1.
What is the InChIKey of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is AFZQULUBUKOIDC-QYWOKWQQSA-N. The full InChI is InChI=1S/C26H27ClN2O5/c27-19-5-3-18(4-6-19)20-9-21(22-2-1-7-33-22)29(28-20)23(30)14-34-24(31)25-10-16-8-17(11-25)13-26(32,12-16)15-25/h1-7,16-17,21,32H,8-15H2/t16-,17-,21+,25?,26?/m0/s1.
What are the key properties of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 482.96 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 98294123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).