tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate

C20H20ClF3N4O2 — CID 118071212

IUPACtert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(C#N)c(-c3ccc(F)c(Cl)c3)nn2C(CF)(CF)C1
InChIInChI=1S/C20H20ClF3N4O2/c1-19(2,3)30-18(29)27-8-16-13(7-25)17(12-4-5-15(24)14(21)6-12)26-28(16)20(9-22,10-23)11-27/h4-6H,8-11H2,1-3H3
InChIKeyQNABDCLCAWCLSA-UHFFFAOYSA-N
MW440.85 g/mol
LogP4.60
Rot. Bonds3

About tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118071212) has the molecular formula C20H20ClF3N4O2 and a molecular weight of 440.85 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118071212
Molecular FormulaC20H20ClF3N4O2
Molecular Weight440.85 g/mol
Exact Mass440.12
IUPAC Nametert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(C#N)c(-c3ccc(F)c(Cl)c3)nn2C(CF)(CF)C1
InChIInChI=1S/C20H20ClF3N4O2/c1-19(2,3)30-18(29)27-8-16-13(7-25)17(12-4-5-15(24)14(21)6-12)26-28(16)20(9-22,10-23)11-27/h4-6H,8-11H2,1-3H3
InChIKeyQNABDCLCAWCLSA-UHFFFAOYSA-N
XLogP4.60
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.85
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118071309
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate
CID 118069373
tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate
CID 118085691
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118069376
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate
CID 123441722
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[(cyclopropylamino)-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 138749188
1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide
CID 118085543
2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
CID 58727838
tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate
CID 91424142
tert-butyl (2Z,4Z)-4-carbamoyl-3-(3-chloro-4-fluorophenyl)-10-(fluoromethyl)-5-methyl-1,2,7-triazabicyclo[7.1.0]deca-2,4-diene-7-carboxylate
CID 118085602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate (CID 118071212) is tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2c(C#N)c(-c3ccc(F)c(Cl)c3)nn2C(CF)(CF)C1.
What is the InChIKey of tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is QNABDCLCAWCLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O2/c1-19(2,3)30-18(29)27-8-16-13(7-25)17(12-4-5-15(24)14(21)6-12)26-28(16)20(9-22,10-23)11-27/h4-6H,8-11H2,1-3H3.
What are the key properties of tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 440.85 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118071212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).