(2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone

C17H21ClN4O2 — CID 56901305

IUPAC(2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)CC1(O)CCN(C(=O)c2ccc(-n3cccn3)cc2Cl)C1
InChIInChI=1S/C17H21ClN4O2/c1-20(2)11-17(24)6-9-21(12-17)16(23)14-5-4-13(10-15(14)18)22-8-3-7-19-22/h3-5,7-8,10,24H,6,9,11-12H2,1-2H3
InChIKeyITJSHIZIZQMXRI-UHFFFAOYSA-N
MW348.83 g/mol
LogP1.66
Rot. Bonds4

About (2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone

(2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 56901305) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is (2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID56901305
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name(2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)CC1(O)CCN(C(=O)c2ccc(-n3cccn3)cc2Cl)C1
InChIInChI=1S/C17H21ClN4O2/c1-20(2)11-17(24)6-9-21(12-17)16(23)14-5-4-13(10-15(14)18)22-8-3-7-19-22/h3-5,7-8,10,24H,6,9,11-12H2,1-2H3
InChIKeyITJSHIZIZQMXRI-UHFFFAOYSA-N
XLogP1.66
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone (CID 56901305) is (2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone is CN(C)CC1(O)CCN(C(=O)c2ccc(-n3cccn3)cc2Cl)C1.
What is the InChIKey of (2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is ITJSHIZIZQMXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-20(2)11-17(24)6-9-21(12-17)16(23)14-5-4-13(10-15(14)18)22-8-3-7-19-22/h3-5,7-8,10,24H,6,9,11-12H2,1-2H3.
What are the key properties of (2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
(2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 348.83 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyrazol-1-ylphenyl)-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 56901305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).