1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one

C22H24N6OS — CID 167971654

IUPAC1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
SMILESCc1c(-n2nnnc2SCc2ccccc2C(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H24N6OS/c1-15(2)19-13-9-8-10-17(19)14-30-22-23-24-25-27(22)20-16(3)26(4)28(21(20)29)18-11-6-5-7-12-18/h5-13,15H,14H2,1-4H3
InChIKeyUCQHOTAGALWSSH-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.88
Rot. Bonds6

About 1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one

1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one (PubChem CID 167971654) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
PubChem CID167971654
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
SMILESCc1c(-n2nnnc2SCc2ccccc2C(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H24N6OS/c1-15(2)19-13-9-8-10-17(19)14-30-22-23-24-25-27(22)20-16(3)26(4)28(21(20)29)18-11-6-5-7-12-18/h5-13,15H,14H2,1-4H3
InChIKeyUCQHOTAGALWSSH-UHFFFAOYSA-N
XLogP3.88
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,5-dimethyl-4-[5-[(2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17416334
1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166196899
1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17429266
4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 112803072
4-[5-[2-(2-chlorophenyl)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 52794497
1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 60603777
3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one
CID 166200848
1,5-dimethyl-4-[5-[2-(3-methylimidazol-4-yl)ethylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166203544
1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
CID 18225511
4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 166219590
4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 42068770
4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 24562638

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one (CID 167971654) is 1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one is Cc1c(-n2nnnc2SCc2ccccc2C(C)C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one?
The InChIKey is UCQHOTAGALWSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-15(2)19-13-9-8-10-17(19)14-30-22-23-24-25-27(22)20-16(3)26(4)28(21(20)29)18-11-6-5-7-12-18/h5-13,15H,14H2,1-4H3.
What are the key properties of 1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one has a molecular weight of 420.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one is sourced from PubChem (CID 167971654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).