2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide

C17H27N5O3 — CID 110127700

IUPAC2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide
SMILESCc1cc(C)n(CC(=O)N(C)[C@@H]2CC[C@@H](N3CCNC(=O)C3)[C@@H]2O)n1
InChIInChI=1S/C17H27N5O3/c1-11-8-12(2)22(19-11)10-16(24)20(3)13-4-5-14(17(13)25)21-7-6-18-15(23)9-21/h8,13-14,17,25H,4-7,9-10H2,1-3H3,(H,18,23)/t13-,14-,17-/m1/s1
InChIKeyGYQNBBOBPAVRPW-CKEIUWERSA-N
MW349.44 g/mol
LogP-0.72
Rot. Bonds4

About 2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide

2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide (PubChem CID 110127700) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide
PubChem CID110127700
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide
SMILESCc1cc(C)n(CC(=O)N(C)[C@@H]2CC[C@@H](N3CCNC(=O)C3)[C@@H]2O)n1
InChIInChI=1S/C17H27N5O3/c1-11-8-12(2)22(19-11)10-16(24)20(3)13-4-5-14(17(13)25)21-7-6-18-15(23)9-21/h8,13-14,17,25H,4-7,9-10H2,1-3H3,(H,18,23)/t13-,14-,17-/m1/s1
InChIKeyGYQNBBOBPAVRPW-CKEIUWERSA-N
XLogP-0.72
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide (CID 110127700) is 2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide is Cc1cc(C)n(CC(=O)N(C)[C@@H]2CC[C@@H](N3CCNC(=O)C3)[C@@H]2O)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide?
The InChIKey is GYQNBBOBPAVRPW-CKEIUWERSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-11-8-12(2)22(19-11)10-16(24)20(3)13-4-5-14(17(13)25)21-7-6-18-15(23)9-21/h8,13-14,17,25H,4-7,9-10H2,1-3H3,(H,18,23)/t13-,14-,17-/m1/s1.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide?
2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide has a molecular weight of 349.44 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide is sourced from PubChem (CID 110127700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).