N-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide

C18H26N4O3S — CID 95715534

IUPACN-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@]1(O)CCCN(Cc2cn[nH]c2-c2ccccc2)CC1
InChIInChI=1S/C18H26N4O3S/c1-26(24,25)20-14-18(23)8-5-10-22(11-9-18)13-16-12-19-21-17(16)15-6-3-2-4-7-15/h2-4,6-7,12,20,23H,5,8-11,13-14H2,1H3,(H,19,21)/t18-/m1/s1
InChIKeyZRMCILXJKMCWKR-GOSISDBHSA-N
MW378.50 g/mol
LogP1.34
Rot. Bonds6

About N-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide

N-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide (PubChem CID 95715534) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide
PubChem CID95715534
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC NameN-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@]1(O)CCCN(Cc2cn[nH]c2-c2ccccc2)CC1
InChIInChI=1S/C18H26N4O3S/c1-26(24,25)20-14-18(23)8-5-10-22(11-9-18)13-16-12-19-21-17(16)15-6-3-2-4-7-15/h2-4,6-7,12,20,23H,5,8-11,13-14H2,1H3,(H,19,21)/t18-/m1/s1
InChIKeyZRMCILXJKMCWKR-GOSISDBHSA-N
XLogP1.34
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-ol
CID 2812594
methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3302581
[4-(3-phenylpropyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methanol
CID 42513645
2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120907721
(1R,2R)-1-amino-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 56884912
(2S)-N-(2-methoxyphenyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42421030
1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one
CID 42169864
1-methyl-3-(2-phenylethyl)-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136085
methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 56852137
(3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 129470465
N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide
CID 56897560
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 77094932

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide (CID 95715534) is N-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@@]1(O)CCCN(Cc2cn[nH]c2-c2ccccc2)CC1.
What is the InChIKey of N-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide?
The InChIKey is ZRMCILXJKMCWKR-GOSISDBHSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-26(24,25)20-14-18(23)8-5-10-22(11-9-18)13-16-12-19-21-17(16)15-6-3-2-4-7-15/h2-4,6-7,12,20,23H,5,8-11,13-14H2,1H3,(H,19,21)/t18-/m1/s1.
What are the key properties of N-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide?
N-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide has a molecular weight of 378.50 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-4-hydroxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 95715534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).