(4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone

C16H13ClN4OS — CID 2745240

IUPAC(4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc1ncccn1
InChIInChI=1S/C16H13ClN4OS/c1-10-14(23-16-18-8-3-9-19-16)11(2)21(20-10)15(22)12-4-6-13(17)7-5-12/h3-9H,1-2H3
InChIKeyWERCAEDWALWVKZ-UHFFFAOYSA-N
MW344.83 g/mol
LogP3.78
Rot. Bonds3

About (4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone

(4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone (PubChem CID 2745240) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is (4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone
PubChem CID2745240
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name(4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc1ncccn1
InChIInChI=1S/C16H13ClN4OS/c1-10-14(23-16-18-8-3-9-19-16)11(2)21(20-10)15(22)12-4-6-13(17)7-5-12/h3-9H,1-2H3
InChIKeyWERCAEDWALWVKZ-UHFFFAOYSA-N
XLogP3.78
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-methyl-N-(4-(pyridin-4-yl)thiazol-2-yl)benzamide
CID 16661404
N-(4-chlorophenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 11610430
(4-Chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone
CID 2745020
4-chloro-N-[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]benzamide
CID 56848136
1-(4-Chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone
CID 2745160
4-Chloro-N-[2-[[4-(trifluoromethyl)-2-pyrimidinyl]thio]phenyl]benzamide
CID 2809227
1-(4-Chlorophenyl)-2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanylethanone
CID 2820782
Cyto6F8
CID 2824463
(4-Chlorophenyl)-[3,5-dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]sulfanylpyrazol-1-yl]methanone
CID 2745229
[3,5-Dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone
CID 2745253
2-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-5-yl]benzamide
CID 71789803
3-chloro-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]benzamide
CID 99695601

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone (CID 2745240) is (4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone is Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc1ncccn1.
What is the InChIKey of (4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone?
The InChIKey is WERCAEDWALWVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c1-10-14(23-16-18-8-3-9-19-16)11(2)21(20-10)15(22)12-4-6-13(17)7-5-12/h3-9H,1-2H3.
What are the key properties of (4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone?
(4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone has a molecular weight of 344.83 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone is sourced from PubChem (CID 2745240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).