N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide

C12H18N4O4 — CID 125018899

IUPACN-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide
SMILESCC(=O)NC[C@@]1(O)COCCN(C(=O)c2ccn[nH]2)C1
InChIInChI=1S/C12H18N4O4/c1-9(17)13-6-12(19)7-16(4-5-20-8-12)11(18)10-2-3-14-15-10/h2-3,19H,4-8H2,1H3,(H,13,17)(H,14,15)/t12-/m0/s1
InChIKeyXSHVAFNAXCWSST-LBPRGKRZSA-N
MW282.30 g/mol
LogP-1.25
Rot. Bonds3

About N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide

N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide (PubChem CID 125018899) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide
PubChem CID125018899
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC NameN-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide
SMILESCC(=O)NC[C@@]1(O)COCCN(C(=O)c2ccn[nH]2)C1
InChIInChI=1S/C12H18N4O4/c1-9(17)13-6-12(19)7-16(4-5-20-8-12)11(18)10-2-3-14-15-10/h2-3,19H,4-8H2,1H3,(H,13,17)(H,14,15)/t12-/m0/s1
InChIKeyXSHVAFNAXCWSST-LBPRGKRZSA-N
XLogP-1.25
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(6R)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 124954161
N-[[6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide
CID 110118833
N-[[6-hydroxy-4-(1H-indole-2-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrazole-5-carboxamide
CID 110118809
N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide
CID 110118785
(3-hydroxy-3-methylpyrrolidin-1-yl)-(1H-pyrazol-5-yl)methanone
CID 103727095
N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 124976970
N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 124952698
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 120808347
3-ethyl-1-(1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 55165492
N,8-dimethyl-2-(1H-pyrazole-5-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
CID 131693922
N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide
CID 124939684
(6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone
CID 130940185

Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide?
The IUPAC name of N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide (CID 125018899) is N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide.
What is the SMILES notation for N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide?
The canonical SMILES for N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide is CC(=O)NC[C@@]1(O)COCCN(C(=O)c2ccn[nH]2)C1.
What is the InChIKey of N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide?
The InChIKey is XSHVAFNAXCWSST-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-9(17)13-6-12(19)7-16(4-5-20-8-12)11(18)10-2-3-14-15-10/h2-3,19H,4-8H2,1H3,(H,13,17)(H,14,15)/t12-/m0/s1.
What are the key properties of N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide?
N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide has a molecular weight of 282.30 g/mol, XLogP of -1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide is sourced from PubChem (CID 125018899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).