(3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one

C16H26N4O3 — CID 97142261

IUPAC(3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one
SMILESCCn1nc(CC(C)C)cc1C(=O)N1CCNC(=O)[C@@H]1CCO
InChIInChI=1S/C16H26N4O3/c1-4-20-14(10-12(18-20)9-11(2)3)16(23)19-7-6-17-15(22)13(19)5-8-21/h10-11,13,21H,4-9H2,1-3H3,(H,17,22)/t13-/m0/s1
InChIKeyHURXHHQOKXIXEJ-ZDUSSCGKSA-N
MW322.41 g/mol
LogP0.42
Rot. Bonds6

About (3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one

(3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one (PubChem CID 97142261) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one
PubChem CID97142261
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name(3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one
SMILESCCn1nc(CC(C)C)cc1C(=O)N1CCNC(=O)[C@@H]1CCO
InChIInChI=1S/C16H26N4O3/c1-4-20-14(10-12(18-20)9-11(2)3)16(23)19-7-6-17-15(22)13(19)5-8-21/h10-11,13,21H,4-9H2,1-3H3,(H,17,22)/t13-/m0/s1
InChIKeyHURXHHQOKXIXEJ-ZDUSSCGKSA-N
XLogP0.42
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one?
The IUPAC name of (3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one (CID 97142261) is (3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one?
The canonical SMILES for (3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one is CCn1nc(CC(C)C)cc1C(=O)N1CCNC(=O)[C@@H]1CCO.
What is the InChIKey of (3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one?
The InChIKey is HURXHHQOKXIXEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-4-20-14(10-12(18-20)9-11(2)3)16(23)19-7-6-17-15(22)13(19)5-8-21/h10-11,13,21H,4-9H2,1-3H3,(H,17,22)/t13-/m0/s1.
What are the key properties of (3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one?
(3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one has a molecular weight of 322.41 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one is sourced from PubChem (CID 97142261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).