2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone

C16H23N5O2 — CID 110126793

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1
InChIInChI=1S/C16H23N5O2/c1-11-13(12(2)19-18-11)9-16(23)20-6-3-14(15(22)4-7-20)21-8-5-17-10-21/h5,8,10,14-15,22H,3-4,6-7,9H2,1-2H3,(H,18,19)/t14-,15-/m0/s1
InChIKeyHBIIYQIVXZGIDB-GJZGRUSLSA-N
MW317.39 g/mol
LogP0.99
Rot. Bonds3

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone (PubChem CID 110126793) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
PubChem CID110126793
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1
InChIInChI=1S/C16H23N5O2/c1-11-13(12(2)19-18-11)9-16(23)20-6-3-14(15(22)4-7-20)21-8-5-17-10-21/h5,8,10,14-15,22H,3-4,6-7,9H2,1-2H3,(H,18,19)/t14-,15-/m0/s1
InChIKeyHBIIYQIVXZGIDB-GJZGRUSLSA-N
XLogP0.99
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone 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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
CID 110126886
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone
CID 131889726
1-(4-cyclohexylpiperazin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 74238007
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
CID 124619104
[(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 125161180
[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 110126835
1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 110126473
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(2-fluoroethoxy)azetidin-1-yl]ethanone
CID 126833984
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 175643642
1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 146084067
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxy-1-azaspiro[4.5]decan-1-yl)ethanone
CID 126824987
(1R)-2-imidazol-1-ylcyclopentan-1-ol
CID 126638483

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone (CID 110126793) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone is Cc1n[nH]c(C)c1CC(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone?
The InChIKey is HBIIYQIVXZGIDB-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-11-13(12(2)19-18-11)9-16(23)20-6-3-14(15(22)4-7-20)21-8-5-17-10-21/h5,8,10,14-15,22H,3-4,6-7,9H2,1-2H3,(H,18,19)/t14-,15-/m0/s1.
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone has a molecular weight of 317.39 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone is sourced from PubChem (CID 110126793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).