(5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

C14H20ClN5O3 — CID 97126249

IUPAC(5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESNc1n[nH]c(C(=O)N2CC[C@@]3(CCCN(CCO)C3=O)C2)c1Cl
InChIInChI=1S/C14H20ClN5O3/c15-9-10(17-18-11(9)16)12(22)20-5-3-14(8-20)2-1-4-19(6-7-21)13(14)23/h21H,1-8H2,(H3,16,17,18)/t14-/m0/s1
InChIKeyHEZWWYTZLJZBDK-AWEZNQCLSA-N
MW341.80 g/mol
LogP0.09
Rot. Bonds3

About (5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

(5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 97126249) has the molecular formula C14H20ClN5O3 and a molecular weight of 341.80 g/mol. Its IUPAC name is (5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID97126249
Molecular FormulaC14H20ClN5O3
Molecular Weight341.80 g/mol
Exact Mass341.13
IUPAC Name(5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESNc1n[nH]c(C(=O)N2CC[C@@]3(CCCN(CCO)C3=O)C2)c1Cl
InChIInChI=1S/C14H20ClN5O3/c15-9-10(17-18-11(9)16)12(22)20-5-3-14(8-20)2-1-4-19(6-7-21)13(14)23/h21H,1-8H2,(H3,16,17,18)/t14-/m0/s1
InChIKeyHEZWWYTZLJZBDK-AWEZNQCLSA-N
XLogP0.09
TPSA115.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one (CID 97126249) is (5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one is Nc1n[nH]c(C(=O)N2CC[C@@]3(CCCN(CCO)C3=O)C2)c1Cl.
What is the InChIKey of (5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is HEZWWYTZLJZBDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20ClN5O3/c15-9-10(17-18-11(9)16)12(22)20-5-3-14(8-20)2-1-4-19(6-7-21)13(14)23/h21H,1-8H2,(H3,16,17,18)/t14-/m0/s1.
What are the key properties of (5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 341.80 g/mol, XLogP of 0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 97126249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).