N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide

C21H28N4O3 — CID 110159962

IUPACN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)c2ccn[nH]2)CC1
InChIInChI=1S/C21H28N4O3/c1-15(26)22-14-21(16-6-4-3-5-7-16)11-8-18(19(27)9-12-21)25(2)20(28)17-10-13-23-24-17/h3-7,10,13,18-19,27H,8-9,11-12,14H2,1-2H3,(H,22,26)(H,23,24)/t18-,19-,21-/m1/s1
InChIKeyGPHLELKRRGLYGA-SFHLNBCPSA-N
MW384.48 g/mol
LogP1.86
Rot. Bonds5

About N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide

N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 110159962) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID110159962
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)c2ccn[nH]2)CC1
InChIInChI=1S/C21H28N4O3/c1-15(26)22-14-21(16-6-4-3-5-7-16)11-8-18(19(27)9-12-21)25(2)20(28)17-10-13-23-24-17/h3-7,10,13,18-19,27H,8-9,11-12,14H2,1-2H3,(H,22,26)(H,23,24)/t18-,19-,21-/m1/s1
InChIKeyGPHLELKRRGLYGA-SFHLNBCPSA-N
XLogP1.86
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide 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

N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide
CID 110147477
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide
CID 110159946
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide
CID 110160120
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide
CID 129455131
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide
CID 110160059
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide
CID 110160124
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
CID 110147429
(3R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 124976484
(2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide
CID 124953076
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide
CID 110160125
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide
CID 129457232
1-methoxy-3-[(1-phenylcyclopropyl)methyl]urea
CID 47159768

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide (CID 110159962) is N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide is CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)c2ccn[nH]2)CC1.
What is the InChIKey of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is GPHLELKRRGLYGA-SFHLNBCPSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15(26)22-14-21(16-6-4-3-5-7-16)11-8-18(19(27)9-12-21)25(2)20(28)17-10-13-23-24-17/h3-7,10,13,18-19,27H,8-9,11-12,14H2,1-2H3,(H,22,26)(H,23,24)/t18-,19-,21-/m1/s1.
What are the key properties of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide?
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 110159962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).