2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one

C12H14ClN3OS — CID 70829874

IUPAC2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)cc(SCc2c(C)nn(C)c2Cl)[nH]1
InChIInChI=1S/C12H14ClN3OS/c1-7-4-9(17)5-11(14-7)18-6-10-8(2)15-16(3)12(10)13/h4-5H,6H2,1-3H3,(H,14,17)
InChIKeyRFCBSFOVQUNLMC-UHFFFAOYSA-N
MW283.78 g/mol
LogP2.67
Rot. Bonds3

About 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one (PubChem CID 70829874) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one
PubChem CID70829874
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)cc(SCc2c(C)nn(C)c2Cl)[nH]1
InChIInChI=1S/C12H14ClN3OS/c1-7-4-9(17)5-11(14-7)18-6-10-8(2)15-16(3)12(10)13/h4-5H,6H2,1-3H3,(H,14,17)
InChIKeyRFCBSFOVQUNLMC-UHFFFAOYSA-N
XLogP2.67
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole
CID 55101798
5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole
CID 60796876
methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate
CID 60733316
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882653
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid
CID 64929349
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6-methylpyridazin-3-one
CID 62923563
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,6-dimethylpyrimidin-2-one
CID 60796215
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
CID 116550729
1-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethyl]cyclopropan-1-amine
CID 105467286
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(5-methyl-3-pyridinyl)ethanamine
CID 105180396
5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole
CID 63856992
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3,5-dimethylphenyl)ethanone
CID 115799467

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one?
The IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one (CID 70829874) is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one?
The canonical SMILES for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one is Cc1cc(=O)cc(SCc2c(C)nn(C)c2Cl)[nH]1.
What is the InChIKey of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one?
The InChIKey is RFCBSFOVQUNLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-7-4-9(17)5-11(14-7)18-6-10-8(2)15-16(3)12(10)13/h4-5H,6H2,1-3H3,(H,14,17).
What are the key properties of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one?
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one has a molecular weight of 283.78 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one is sourced from PubChem (CID 70829874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).