4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one

C21H24N8O2S — CID 43074172

IUPAC4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1C1C(=O)NCCN1C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C21H24N8O2S/c1-13-18(14(2)28(24-13)15-6-4-3-5-7-15)19-20(31)22-10-11-27(19)17(30)12-32-21-23-25-26-29(21)16-8-9-16/h3-7,16,19H,8-12H2,1-2H3,(H,22,31)
InChIKeyBTASCZKIRUDYKB-UHFFFAOYSA-N
MW452.54 g/mol
LogP1.60
Rot. Bonds6

About 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one

4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one (PubChem CID 43074172) has the molecular formula C21H24N8O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
PubChem CID43074172
Molecular FormulaC21H24N8O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC Name4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1C1C(=O)NCCN1C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C21H24N8O2S/c1-13-18(14(2)28(24-13)15-6-4-3-5-7-15)19-20(31)22-10-11-27(19)17(30)12-32-21-23-25-26-29(21)16-8-9-16/h3-7,16,19H,8-12H2,1-2H3,(H,22,31)
InChIKeyBTASCZKIRUDYKB-UHFFFAOYSA-N
XLogP1.60
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The IUPAC name of 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one (CID 43074172) is 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one.
What is the SMILES notation for 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The canonical SMILES for 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one is Cc1nn(-c2ccccc2)c(C)c1C1C(=O)NCCN1C(=O)CSc1nnnn1C1CC1.
What is the InChIKey of 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The InChIKey is BTASCZKIRUDYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2S/c1-13-18(14(2)28(24-13)15-6-4-3-5-7-15)19-20(31)22-10-11-27(19)17(30)12-32-21-23-25-26-29(21)16-8-9-16/h3-7,16,19H,8-12H2,1-2H3,(H,22,31).
What are the key properties of 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one has a molecular weight of 452.54 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one is sourced from PubChem (CID 43074172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).