[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone

C12H14ClN5O — CID 102923235

IUPAC[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)c1cncnc1
InChIInChI=1S/C12H14ClN5O/c1-17(2)3-4-18-11(10(13)7-16-18)12(19)9-5-14-8-15-6-9/h5-8H,3-4H2,1-2H3
InChIKeyWXUQMAQXFGWHAQ-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.12
Rot. Bonds5

About [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone

[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone (PubChem CID 102923235) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone
PubChem CID102923235
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)c1cncnc1
InChIInChI=1S/C12H14ClN5O/c1-17(2)3-4-18-11(10(13)7-16-18)12(19)9-5-14-8-15-6-9/h5-8H,3-4H2,1-2H3
InChIKeyWXUQMAQXFGWHAQ-UHFFFAOYSA-N
XLogP1.12
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone
CID 115802696
(3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115802620
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone
CID 115802609
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-chloro-4-methylphenyl)methanone
CID 106865161
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-fluoro-2-pyridinyl)methanone
CID 114641499
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105065086
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone
CID 114639991
(3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115802753
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 105129674
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(methylamino)propan-1-one
CID 114668966
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone
CID 114641756

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone (CID 102923235) is [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone is CN(C)CCn1ncc(Cl)c1C(=O)c1cncnc1.
What is the InChIKey of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone?
The InChIKey is WXUQMAQXFGWHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-17(2)3-4-18-11(10(13)7-16-18)12(19)9-5-14-8-15-6-9/h5-8H,3-4H2,1-2H3.
What are the key properties of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone?
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone has a molecular weight of 279.73 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 102923235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).