(4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

C13H20ClN3O3 — CID 56884820

IUPAC(4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1c(Cl)c(C(=O)N2CCCC(O)(CO)CC2)nn1C
InChIInChI=1S/C13H20ClN3O3/c1-9-10(14)11(15-16(9)2)12(19)17-6-3-4-13(20,8-18)5-7-17/h18,20H,3-8H2,1-2H3
InChIKeyFTGDKGLXINCBCA-UHFFFAOYSA-N
MW301.77 g/mol
LogP0.73
Rot. Bonds2

About (4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

(4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 56884820) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is (4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID56884820
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Name(4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1c(Cl)c(C(=O)N2CCCC(O)(CO)CC2)nn1C
InChIInChI=1S/C13H20ClN3O3/c1-9-10(14)11(15-16(9)2)12(19)17-6-3-4-13(20,8-18)5-7-17/h18,20H,3-8H2,1-2H3
InChIKeyFTGDKGLXINCBCA-UHFFFAOYSA-N
XLogP0.73
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chloro-1,5-dimethylpyrazol-3-yl)-piperazin-1-ylmethanone
CID 82511609
(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707286
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 56904604
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 56902410
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 56901650
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 95715132
5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 166350633
(4-chloro-1,5-dimethylpyrazol-3-yl)-(4-pyridin-3-ylpiperazin-1-yl)methanone
CID 72938609
1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
CID 99933082
1-[5-[(4S)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
CID 99933083
(4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone
CID 138035622
1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (CID 56884820) is (4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is Cc1c(Cl)c(C(=O)N2CCCC(O)(CO)CC2)nn1C.
What is the InChIKey of (4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is FTGDKGLXINCBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3/c1-9-10(14)11(15-16(9)2)12(19)17-6-3-4-13(20,8-18)5-7-17/h18,20H,3-8H2,1-2H3.
What are the key properties of (4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
(4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 301.77 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 56884820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).