5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole

C19H17ClN6OS — CID 8682626

IUPAC5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole
SMILESCOc1ccc(-n2nnnc2SCc2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C19H17ClN6OS/c1-13-17(18(20)25(22-13)14-6-4-3-5-7-14)12-28-19-21-23-24-26(19)15-8-10-16(27-2)11-9-15/h3-11H,12H2,1-2H3
InChIKeyZCDHUGGRJZJBDA-UHFFFAOYSA-N
MW412.91 g/mol
LogP4.11
Rot. Bonds6

About 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole

5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole (PubChem CID 8682626) has the molecular formula C19H17ClN6OS and a molecular weight of 412.91 g/mol. Its IUPAC name is 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole.

Molecular Properties

Compound Name5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole
PubChem CID8682626
Molecular FormulaC19H17ClN6OS
Molecular Weight412.91 g/mol
Exact Mass412.09
IUPAC Name5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole
SMILESCOc1ccc(-n2nnnc2SCc2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C19H17ClN6OS/c1-13-17(18(20)25(22-13)14-6-4-3-5-7-14)12-28-19-21-23-24-26(19)15-8-10-16(27-2)11-9-15/h3-11H,12H2,1-2H3
InChIKeyZCDHUGGRJZJBDA-UHFFFAOYSA-N
XLogP4.11
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole
CID 24519711
1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
CID 112780708
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 34943650
1-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 7863721
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-amine
CID 18285140
ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 2120241
5-[(2-methylphenyl)methylsulfanyl]-1-phenyltetrazole
CID 3638084
5-chloro-1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile
CID 63787921
2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium
CID 18292228
5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16539049
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766
2-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 972372

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
The IUPAC name of 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole (CID 8682626) is 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole.
What is the SMILES notation for 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
The canonical SMILES for 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole is COc1ccc(-n2nnnc2SCc2c(C)nn(-c3ccccc3)c2Cl)cc1.
What is the InChIKey of 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
The InChIKey is ZCDHUGGRJZJBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6OS/c1-13-17(18(20)25(22-13)14-6-4-3-5-7-14)12-28-19-21-23-24-26(19)15-8-10-16(27-2)11-9-15/h3-11H,12H2,1-2H3.
What are the key properties of 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole has a molecular weight of 412.91 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole is sourced from PubChem (CID 8682626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).