4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C21H19ClN6OS — CID 166232926

IUPAC4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2nnnc2SC2CCc3c(Cl)cccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19ClN6OS/c1-13-19(20(29)28(26(13)2)14-7-4-3-5-8-14)27-21(23-24-25-27)30-18-12-11-15-16(18)9-6-10-17(15)22/h3-10,18H,11-12H2,1-2H3
InChIKeyGWIZDBSWVNVBDZ-UHFFFAOYSA-N
MW438.94 g/mol
LogP3.89
Rot. Bonds4

About 4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 166232926) has the molecular formula C21H19ClN6OS and a molecular weight of 438.94 g/mol. Its IUPAC name is 4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID166232926
Molecular FormulaC21H19ClN6OS
Molecular Weight438.94 g/mol
Exact Mass438.10
IUPAC Name4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2nnnc2SC2CCc3c(Cl)cccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19ClN6OS/c1-13-19(20(29)28(26(13)2)14-7-4-3-5-8-14)27-21(23-24-25-27)30-18-12-11-15-16(18)9-6-10-17(15)22/h3-10,18H,11-12H2,1-2H3
InChIKeyGWIZDBSWVNVBDZ-UHFFFAOYSA-N
XLogP3.89
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 166232926) is 4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(-n2nnnc2SC2CCc3c(Cl)cccc32)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is GWIZDBSWVNVBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6OS/c1-13-19(20(29)28(26(13)2)14-7-4-3-5-8-14)27-21(23-24-25-27)30-18-12-11-15-16(18)9-6-10-17(15)22/h3-10,18H,11-12H2,1-2H3.
What are the key properties of 4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 438.94 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 166232926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).