(4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone

C17H21ClN4O2 — CID 95814707

IUPAC(4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCN1CCN(C(=O)c2ccc(Cl)cc2)C[C@@](O)(Cn2cccn2)C1
InChIInChI=1S/C17H21ClN4O2/c1-20-9-10-21(16(23)14-3-5-15(18)6-4-14)12-17(24,11-20)13-22-8-2-7-19-22/h2-8,24H,9-13H2,1H3/t17-/m1/s1
InChIKeyMYQXRRKSQKXQHJ-QGZVFWFLSA-N
MW348.83 g/mol
LogP1.36
Rot. Bonds3

About (4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone

(4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 95814707) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is (4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID95814707
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name(4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCN1CCN(C(=O)c2ccc(Cl)cc2)C[C@@](O)(Cn2cccn2)C1
InChIInChI=1S/C17H21ClN4O2/c1-20-9-10-21(16(23)14-3-5-15(18)6-4-14)12-17(24,11-20)13-22-8-2-7-19-22/h2-8,24H,9-13H2,1H3/t17-/m1/s1
InChIKeyMYQXRRKSQKXQHJ-QGZVFWFLSA-N
XLogP1.36
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 95814738
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CID 39855099
[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone
CID 124990819
4-hydroxy-1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidine-4-carboxylic acid
CID 119250921
(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
(4-chlorophenyl)-pyrazol-1-ylmethanone
CID 4289053
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110151304
[4-(2-hydroxypropyl)piperazin-1-yl]-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 56802463
(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 125003041
(5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97439032
(4-chlorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073693
(4-chlorophenyl)-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90533707

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 95814707) is (4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone is CN1CCN(C(=O)c2ccc(Cl)cc2)C[C@@](O)(Cn2cccn2)C1.
What is the InChIKey of (4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MYQXRRKSQKXQHJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-20-9-10-21(16(23)14-3-5-15(18)6-4-14)12-17(24,11-20)13-22-8-2-7-19-22/h2-8,24H,9-13H2,1H3/t17-/m1/s1.
What are the key properties of (4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone?
(4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 348.83 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95814707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).