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

C20H23ClF3N5O2 — CID 118071309

IUPAC5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CF)(CF)C1
InChIInChI=1S/C20H23ClF3N5O2/c1-19(2,3)26-18(31)28-7-14-15(17(25)30)16(11-4-5-13(24)12(21)6-11)27-29(14)20(8-22,9-23)10-28/h4-6H,7-10H2,1-3H3,(H2,25,30)(H,26,31)
InChIKeyQKTMYVIRZOCOMW-UHFFFAOYSA-N
MW457.88 g/mol
LogP3.40
Rot. Bonds4

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

5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118071309) has the molecular formula C20H23ClF3N5O2 and a molecular weight of 457.88 g/mol. Its IUPAC name is 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118071309
Molecular FormulaC20H23ClF3N5O2
Molecular Weight457.88 g/mol
Exact Mass457.15
IUPAC Name5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CF)(CF)C1
InChIInChI=1S/C20H23ClF3N5O2/c1-19(2,3)26-18(31)28-7-14-15(17(25)30)16(11-4-5-13(24)12(21)6-11)27-29(14)20(8-22,9-23)10-28/h4-6H,7-10H2,1-3H3,(H2,25,30)(H,26,31)
InChIKeyQKTMYVIRZOCOMW-UHFFFAOYSA-N
XLogP3.40
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-2'-morpholin-4-ylspiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,1'-cyclopropane]-3,5-dicarboxamide
CID 144845387
5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7-N-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5,7-tricarboxamide
CID 118071147
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 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118071212
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-(3-chloro-4-fluorophenyl)-5-N-(3,3-difluorocyclobutyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,1'-cyclopropane]-3,5-dicarboxamide
CID 118062666
2-(3-chloro-4-fluorophenyl)-5-N-(4-fluoro-2-methylpentan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118087454
2-(3-chloro-4-fluorophenyl)-5-N-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118071142
5-N-tert-butyl-2-(3-chloro-4-ethylphenyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3,5-dicarboxamide
CID 118087438
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
2-(3-chloro-4-fluorophenyl)-5-N-(1-methylcyclobutyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 123662925
2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-7-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118080362

Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 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) is 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CC(C)(C)NC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CF)(CF)C1.
What is the InChIKey of 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is QKTMYVIRZOCOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N5O2/c1-19(2,3)26-18(31)28-7-14-15(17(25)30)16(11-4-5-13(24)12(21)6-11)27-29(14)20(8-22,9-23)10-28/h4-6H,7-10H2,1-3H3,(H2,25,30)(H,26,31).
What are the key properties of 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 457.88 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118071309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).