[2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate

C28H29ClN2O2 — CID 98385076

IUPAC[2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Oc5cc(C)nn5-c5ccc(Cl)cc5)(C4)C2)C3)cc1
InChIInChI=1S/C28H29ClN2O2/c1-18-3-5-22(6-4-18)27-13-20-12-21(14-27)16-28(15-20,17-27)26(32)33-25-11-19(2)30-31(25)24-9-7-23(29)8-10-24/h3-11,20-21H,12-17H2,1-2H3/t20-,21-,27?,28?/m1/s1
InChIKeyBHSKTPZAMCBLMM-VHDHYXBKSA-N
MW461.01 g/mol
LogP6.59
Rot. Bonds4

About [2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate

[2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate (PubChem CID 98385076) has the molecular formula C28H29ClN2O2 and a molecular weight of 461.01 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
PubChem CID98385076
Molecular FormulaC28H29ClN2O2
Molecular Weight461.01 g/mol
Exact Mass460.19
IUPAC Name[2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Oc5cc(C)nn5-c5ccc(Cl)cc5)(C4)C2)C3)cc1
InChIInChI=1S/C28H29ClN2O2/c1-18-3-5-22(6-4-18)27-13-20-12-21(14-27)16-28(15-20,17-27)26(32)33-25-11-19(2)30-31(25)24-9-7-23(29)8-10-24/h3-11,20-21H,12-17H2,1-2H3/t20-,21-,27?,28?/m1/s1
InChIKeyBHSKTPZAMCBLMM-VHDHYXBKSA-N
XLogP6.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-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

methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
[2-(4-chlorophenyl)-5-methylpyrazol-3-yl] acetate
CID 121015739
N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 4020937
(5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2379502
[5-methyl-2-(4-methylphenyl)pyrazol-3-yl] acetate
CID 7465311
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320
(5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide
CID 102341548
2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 2084263
N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 166222098
N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 119408280
1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
CID 98043389

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate (CID 98385076) is [2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate is Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Oc5cc(C)nn5-c5ccc(Cl)cc5)(C4)C2)C3)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The InChIKey is BHSKTPZAMCBLMM-VHDHYXBKSA-N. The full InChI is InChI=1S/C28H29ClN2O2/c1-18-3-5-22(6-4-18)27-13-20-12-21(14-27)16-28(15-20,17-27)26(32)33-25-11-19(2)30-31(25)24-9-7-23(29)8-10-24/h3-11,20-21H,12-17H2,1-2H3/t20-,21-,27?,28?/m1/s1.
What are the key properties of [2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
[2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate has a molecular weight of 461.01 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-5-methylpyrazol-3-yl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate is sourced from PubChem (CID 98385076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).