(4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone

C13H21ClN4O2 — CID 56915111

IUPAC(4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1c(Cl)c(C(=O)N2CCC(O)(CN(C)C)C2)nn1C
InChIInChI=1S/C13H21ClN4O2/c1-9-10(14)11(15-17(9)4)12(19)18-6-5-13(20,8-18)7-16(2)3/h20H,5-8H2,1-4H3
InChIKeyLTCYRJBXQDJJSJ-UHFFFAOYSA-N
MW300.79 g/mol
LogP0.52
Rot. Bonds3

About (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone

(4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 56915111) has the molecular formula C13H21ClN4O2 and a molecular weight of 300.79 g/mol. Its IUPAC name is (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID56915111
Molecular FormulaC13H21ClN4O2
Molecular Weight300.79 g/mol
Exact Mass300.14
IUPAC Name(4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1c(Cl)c(C(=O)N2CCC(O)(CN(C)C)C2)nn1C
InChIInChI=1S/C13H21ClN4O2/c1-9-10(14)11(15-17(9)4)12(19)18-6-5-13(20,8-18)7-16(2)3/h20H,5-8H2,1-4H3
InChIKeyLTCYRJBXQDJJSJ-UHFFFAOYSA-N
XLogP0.52
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone (CID 56915111) is (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone is Cc1c(Cl)c(C(=O)N2CCC(O)(CN(C)C)C2)nn1C.
What is the InChIKey of (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is LTCYRJBXQDJJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2/c1-9-10(14)11(15-17(9)4)12(19)18-6-5-13(20,8-18)7-16(2)3/h20H,5-8H2,1-4H3.
What are the key properties of (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
(4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 300.79 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 56915111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).