(3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide

C24H31N3O2 — CID 27819709

IUPAC(3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide
SMILESCc1c(NC(=O)C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H31N3O2/c1-16-19(20(28)27(26(16)4)18-8-6-5-7-9-18)25-21(29)24-12-17-10-22(2,14-24)13-23(3,11-17)15-24/h5-9,17H,10-15H2,1-4H3,(H,25,29)/t17?,22-,23+,24?
InChIKeyPUPPCBDMRHGFTO-MDQWUCQQSA-N
MW393.53 g/mol
LogP4.42
Rot. Bonds3

About (3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide

(3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide (PubChem CID 27819709) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide
PubChem CID27819709
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name(3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide
SMILESCc1c(NC(=O)C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H31N3O2/c1-16-19(20(28)27(26(16)4)18-8-6-5-7-9-18)25-21(29)24-12-17-10-22(2,14-24)13-23(3,11-17)15-24/h5-9,17H,10-15H2,1-4H3,(H,25,29)/t17?,22-,23+,24?
InChIKeyPUPPCBDMRHGFTO-MDQWUCQQSA-N
XLogP4.42
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide?
The IUPAC name of (3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide (CID 27819709) is (3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide.
What is the SMILES notation for (3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide?
The canonical SMILES for (3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide is Cc1c(NC(=O)C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide?
The InChIKey is PUPPCBDMRHGFTO-MDQWUCQQSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-16-19(20(28)27(26(16)4)18-8-6-5-7-9-18)25-21(29)24-12-17-10-22(2,14-24)13-23(3,11-17)15-24/h5-9,17H,10-15H2,1-4H3,(H,25,29)/t17?,22-,23+,24?.
What are the key properties of (3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide?
(3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide is sourced from PubChem (CID 27819709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).