5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one

C13H14BrClN4O — CID 114583419

IUPAC5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1Cc1ccn(C2CCCC2)n1
InChIInChI=1S/C13H14BrClN4O/c14-11-12(15)16-8-18(13(11)20)7-9-5-6-19(17-9)10-3-1-2-4-10/h5-6,8,10H,1-4,7H2
InChIKeyDHLDYJVFGLMCFR-UHFFFAOYSA-N
MW357.64 g/mol
LogP3.02
Rot. Bonds3

About 5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one

5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one (PubChem CID 114583419) has the molecular formula C13H14BrClN4O and a molecular weight of 357.64 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one
PubChem CID114583419
Molecular FormulaC13H14BrClN4O
Molecular Weight357.64 g/mol
Exact Mass356.00
IUPAC Name5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1Cc1ccn(C2CCCC2)n1
InChIInChI=1S/C13H14BrClN4O/c14-11-12(15)16-8-18(13(11)20)7-9-5-6-19(17-9)10-3-1-2-4-10/h5-6,8,10H,1-4,7H2
InChIKeyDHLDYJVFGLMCFR-UHFFFAOYSA-N
XLogP3.02
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one
CID 113259046
1-[(1-cyclohexylpyrazol-3-yl)methyl]-4-methylpyridin-2-one
CID 116622567
3-amino-5-bromo-1-[(1-cyclohexylpyrazol-3-yl)methyl]pyridin-4-one
CID 103962037
1-[(1-cyclohexylpyrazol-3-yl)methyl]pyridin-4-one
CID 116622240
3-(2-chloroethyl)-1-cyclohexylpyrazole
CID 130480552
1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde
CID 66407470
1-[(1-cyclohexylpyrazol-3-yl)methyl]piperazine-2,6-dione
CID 66062253
4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole
CID 64778866
5-amino-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidine-2,4-dione
CID 64799958
1-[(1-cyclohexylpyrazol-3-yl)methyl]-3,5-dimethylpyrazole
CID 64779569
1-cyclopentyl-3-[(2,3,4-trimethylpyrrol-1-yl)methyl]pyrazole
CID 64776963
2-[1-[(1-cyclopentylpyrazol-3-yl)methyl]imidazol-2-yl]ethanamine
CID 64780055

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one (CID 114583419) is 5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1Cc1ccn(C2CCCC2)n1.
What is the InChIKey of 5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one?
The InChIKey is DHLDYJVFGLMCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN4O/c14-11-12(15)16-8-18(13(11)20)7-9-5-6-19(17-9)10-3-1-2-4-10/h5-6,8,10H,1-4,7H2.
What are the key properties of 5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one has a molecular weight of 357.64 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114583419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).