6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one

C14H10ClIN4O — CID 114584007

IUPAC6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H10ClIN4O/c15-13-12(16)14(21)19(9-17-13)7-10-6-18-20(8-10)11-4-2-1-3-5-11/h1-6,8-9H,7H2
InChIKeySSQACUPLBVFQDB-UHFFFAOYSA-N
MW412.62 g/mol
LogP2.74
Rot. Bonds3

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

6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 114584007) has the molecular formula C14H10ClIN4O and a molecular weight of 412.62 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
PubChem CID114584007
Molecular FormulaC14H10ClIN4O
Molecular Weight412.62 g/mol
Exact Mass411.96
IUPAC Name6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H10ClIN4O/c15-13-12(16)14(21)19(9-17-13)7-10-6-18-20(8-10)11-4-2-1-3-5-11/h1-6,8-9H,7H2
InChIKeySSQACUPLBVFQDB-UHFFFAOYSA-N
XLogP2.74
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-chloro-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 114583577
5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 66308350
3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 115696938
6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one
CID 114583874
6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one
CID 114583947
4-methyl-2-oxo-1-[(1-phenylpyrazol-4-yl)methyl]pyridine-3-carbonitrile
CID 86795241
3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one
CID 100669210
4-[(4-chlorophenoxy)methyl]-1-phenylpyrazole
CID 60710740
6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one
CID 114584062
6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one
CID 114583825
4-(2-chloroethyl)-1-phenylpyrazole
CID 64867718
6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one
CID 114584029

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one (CID 114584007) is 6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one is O=c1c(I)c(Cl)ncn1Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one?
The InChIKey is SSQACUPLBVFQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClIN4O/c15-13-12(16)14(21)19(9-17-13)7-10-6-18-20(8-10)11-4-2-1-3-5-11/h1-6,8-9H,7H2.
What are the key properties of 6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one?
6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one has a molecular weight of 412.62 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114584007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).