4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one

C12H15ClN4O — CID 136713380

IUPAC4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one
SMILESCC(C)Cn1cc(-c2nc(CCl)cc(=O)[nH]2)cn1
InChIInChI=1S/C12H15ClN4O/c1-8(2)6-17-7-9(5-14-17)12-15-10(4-13)3-11(18)16-12/h3,5,7-8H,4,6H2,1-2H3,(H,15,16,18)
InChIKeyCNPRETUULPVMFP-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.03
Rot. Bonds4

About 4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one

4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one (PubChem CID 136713380) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one
PubChem CID136713380
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one
SMILESCC(C)Cn1cc(-c2nc(CCl)cc(=O)[nH]2)cn1
InChIInChI=1S/C12H15ClN4O/c1-8(2)6-17-7-9(5-14-17)12-15-10(4-13)3-11(18)16-12/h3,5,7-8H,4,6H2,1-2H3,(H,15,16,18)
InChIKeyCNPRETUULPVMFP-UHFFFAOYSA-N
XLogP2.03
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylpropyl)-2-(1-propylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136677185
4-(2-methylpropyl)-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136877750
4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one
CID 135978468
2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one
CID 136715451
4-propan-2-yl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136877703
5-iodo-4-(2-methylpropyl)-2-(1-propylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136677186
2-(5-chloro-1-methylimidazol-2-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136932085
4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one
CID 172877599
4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one
CID 136829218
2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid
CID 166637756
2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid
CID 172876929
4-chloro-2-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidine
CID 95732733

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one (CID 136713380) is 4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one is CC(C)Cn1cc(-c2nc(CCl)cc(=O)[nH]2)cn1.
What is the InChIKey of 4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one?
The InChIKey is CNPRETUULPVMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O/c1-8(2)6-17-7-9(5-14-17)12-15-10(4-13)3-11(18)16-12/h3,5,7-8H,4,6H2,1-2H3,(H,15,16,18).
What are the key properties of 4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one?
4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one has a molecular weight of 266.73 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136713380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).