(2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one

C17H30N4O2 — CID 111150707

IUPAC(2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCc1nn(CCO)c(C)c1CN[C@H](C(=O)N1CCCC1)C(C)C
InChIInChI=1S/C17H30N4O2/c1-12(2)16(17(23)20-7-5-6-8-20)18-11-15-13(3)19-21(9-10-22)14(15)4/h12,16,18,22H,5-11H2,1-4H3/t16-/m0/s1
InChIKeyHONNCCZXTMTAEA-INIZCTEOSA-N
MW322.45 g/mol
LogP1.23
Rot. Bonds7

About (2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one

(2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 111150707) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID111150707
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name(2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCc1nn(CCO)c(C)c1CN[C@H](C(=O)N1CCCC1)C(C)C
InChIInChI=1S/C17H30N4O2/c1-12(2)16(17(23)20-7-5-6-8-20)18-11-15-13(3)19-21(9-10-22)14(15)4/h12,16,18,22H,5-11H2,1-4H3/t16-/m0/s1
InChIKeyHONNCCZXTMTAEA-INIZCTEOSA-N
XLogP1.23
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one (CID 111150707) is (2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one is Cc1nn(CCO)c(C)c1CN[C@H](C(=O)N1CCCC1)C(C)C.
What is the InChIKey of (2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is HONNCCZXTMTAEA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-12(2)16(17(23)20-7-5-6-8-20)18-11-15-13(3)19-21(9-10-22)14(15)4/h12,16,18,22H,5-11H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one?
(2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 322.45 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 111150707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).