2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone

C19H21ClFN3O4S — CID 157171300

IUPAC2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
SMILESCC1Cn2ncc(S(=O)(=O)C3CCOC3)c2CN1C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H21ClFN3O4S/c1-12-9-24-17(18(8-22-24)29(26,27)14-4-5-28-11-14)10-23(12)19(25)7-13-2-3-16(21)15(20)6-13/h2-3,6,8,12,14H,4-5,7,9-11H2,1H3
InChIKeyANMNTHIVYKSRQL-UHFFFAOYSA-N
MW441.91 g/mol
LogP2.21
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone

2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone (PubChem CID 157171300) has the molecular formula C19H21ClFN3O4S and a molecular weight of 441.91 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
PubChem CID157171300
Molecular FormulaC19H21ClFN3O4S
Molecular Weight441.91 g/mol
Exact Mass441.09
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
SMILESCC1Cn2ncc(S(=O)(=O)C3CCOC3)c2CN1C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H21ClFN3O4S/c1-12-9-24-17(18(8-22-24)29(26,27)14-4-5-28-11-14)10-23(12)19(25)7-13-2-3-16(21)15(20)6-13/h2-3,6,8,12,14H,4-5,7,9-11H2,1H3
InChIKeyANMNTHIVYKSRQL-UHFFFAOYSA-N
XLogP2.21
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone (CID 157171300) is 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone is CC1Cn2ncc(S(=O)(=O)C3CCOC3)c2CN1C(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The InChIKey is ANMNTHIVYKSRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O4S/c1-12-9-24-17(18(8-22-24)29(26,27)14-4-5-28-11-14)10-23(12)19(25)7-13-2-3-16(21)15(20)6-13/h2-3,6,8,12,14H,4-5,7,9-11H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone has a molecular weight of 441.91 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone is sourced from PubChem (CID 157171300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).