3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C19H20ClF4N5O2 — CID 118061457

IUPAC3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(N)=O)C(C(F)(F)F)C2
InChIInChI=1S/C19H20ClF4N5O2/c1-18(2,3)26-16(30)14-12-7-28(17(25)31)13(19(22,23)24)8-29(12)27-15(14)9-4-5-11(21)10(20)6-9/h4-6,13H,7-8H2,1-3H3,(H2,25,31)(H,26,30)
InChIKeyWBYQCPJVVMPGSJ-UHFFFAOYSA-N
MW461.85 g/mol
LogP3.70
Rot. Bonds2

About 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118061457) has the molecular formula C19H20ClF4N5O2 and a molecular weight of 461.85 g/mol. Its IUPAC name is 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118061457
Molecular FormulaC19H20ClF4N5O2
Molecular Weight461.85 g/mol
Exact Mass461.12
IUPAC Name3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(N)=O)C(C(F)(F)F)C2
InChIInChI=1S/C19H20ClF4N5O2/c1-18(2,3)26-16(30)14-12-7-28(17(25)31)13(19(22,23)24)8-29(12)27-15(14)9-4-5-11(21)10(20)6-9/h4-6,13H,7-8H2,1-3H3,(H2,25,31)(H,26,30)
InChIKeyWBYQCPJVVMPGSJ-UHFFFAOYSA-N
XLogP3.70
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US9598423, Example 108
CID 118071186
US11839663, Example 1
CID 156199314
6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 54761631
6-chloro-7-(3-fluorophenyl)-N2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2,8(1H)-dicarboxamide
CID 66584839
6-chloro-7-(3-fluorophenyl)-2-N-(1,1,1-trifluoropropan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 76190043
6-chloro-7-(3-fluorophenyl)-2-N-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 89486363
US9598423, Example 6
CID 91758754
US9598423, Example 167
CID 118061426
US9598423, Example 101
CID 118061479
US9598423, Example 156
CID 118061644
US9598423, Example 17
CID 118061674
US9598423, Example 162
CID 118061909

Frequently Asked Questions

What is the IUPAC name of 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118061457) is 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CC(C)(C)NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(N)=O)C(C(F)(F)F)C2.
What is the InChIKey of 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is WBYQCPJVVMPGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF4N5O2/c1-18(2,3)26-16(30)14-12-7-28(17(25)31)13(19(22,23)24)8-29(12)27-15(14)9-4-5-11(21)10(20)6-9/h4-6,13H,7-8H2,1-3H3,(H2,25,31)(H,26,30).
What are the key properties of 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 461.85 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118061457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).