N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide

C20H18FN7O2S — CID 1251065

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1c(NC(=O)CSc2nnnn2-c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18FN7O2S/c1-13-18(19(30)28(26(13)2)16-6-4-3-5-7-16)22-17(29)12-31-20-23-24-25-27(20)15-10-8-14(21)9-11-15/h3-11H,12H2,1-2H3,(H,22,29)
InChIKeyNETWXWVVUVQKHQ-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.33
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1251065) has the molecular formula C20H18FN7O2S and a molecular weight of 439.48 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1251065
Molecular FormulaC20H18FN7O2S
Molecular Weight439.48 g/mol
Exact Mass439.12
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1c(NC(=O)CSc2nnnn2-c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18FN7O2S/c1-13-18(19(30)28(26(13)2)16-6-4-3-5-7-16)22-17(29)12-31-20-23-24-25-27(20)15-10-8-14(21)9-11-15/h3-11H,12H2,1-2H3,(H,22,29)
InChIKeyNETWXWVVUVQKHQ-UHFFFAOYSA-N
XLogP2.33
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (CID 1251065) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is Cc1c(NC(=O)CSc2nnnn2-c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is NETWXWVVUVQKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O2S/c1-13-18(19(30)28(26(13)2)16-6-4-3-5-7-16)22-17(29)12-31-20-23-24-25-27(20)15-10-8-14(21)9-11-15/h3-11H,12H2,1-2H3,(H,22,29).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 439.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1251065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).