(5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C14H21ClN4O2 — CID 95872539

IUPAC(5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCCc1nn(C)c(Cl)c1CN1CC[C@]2(C1)CN(C)C(=O)O2
InChIInChI=1S/C14H21ClN4O2/c1-4-11-10(12(15)18(3)16-11)7-19-6-5-14(9-19)8-17(2)13(20)21-14/h4-9H2,1-3H3/t14-/m1/s1
InChIKeyCQJGMLSGVUFKOM-CQSZACIVSA-N
MW312.80 g/mol
LogP1.66
Rot. Bonds3

About (5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

(5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 95872539) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is (5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID95872539
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name(5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCCc1nn(C)c(Cl)c1CN1CC[C@]2(C1)CN(C)C(=O)O2
InChIInChI=1S/C14H21ClN4O2/c1-4-11-10(12(15)18(3)16-11)7-19-6-5-14(9-19)8-17(2)13(20)21-14/h4-9H2,1-3H3/t14-/m1/s1
InChIKeyCQJGMLSGVUFKOM-CQSZACIVSA-N
XLogP1.66
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70707995
4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
CID 56740560
4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
CID 138807805
9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56899423
8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72905495
(5R)-7-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95868557
3-methyl-7-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56912482
[(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 97131745
5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 56720275
9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56908339
(5R)-9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99927907
9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77080100

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 95872539) is (5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is CCc1nn(C)c(Cl)c1CN1CC[C@]2(C1)CN(C)C(=O)O2.
What is the InChIKey of (5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is CQJGMLSGVUFKOM-CQSZACIVSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-4-11-10(12(15)18(3)16-11)7-19-6-5-14(9-19)8-17(2)13(20)21-14/h4-9H2,1-3H3/t14-/m1/s1.
What are the key properties of (5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
(5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 312.80 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 95872539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).