4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide

C22H29ClFN5O2 — CID 118061270

IUPAC4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide
SMILESCC(C)(C)C1NC(C(C)(C)C)C(C(N)=O)n2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c21
InChIInChI=1S/C22H29ClFN5O2/c1-21(2,3)17-15-13(19(25)30)14(10-7-8-12(24)11(23)9-10)28-29(15)16(20(26)31)18(27-17)22(4,5)6/h7-9,16-18,27H,1-6H3,(H2,25,30)(H2,26,31)
InChIKeyBQOYIGHXTHFCEA-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.57
Rot. Bonds3

About 4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide

4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide (PubChem CID 118061270) has the molecular formula C22H29ClFN5O2 and a molecular weight of 449.96 g/mol. Its IUPAC name is 4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide.

Molecular Properties

Compound Name4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide
PubChem CID118061270
Molecular FormulaC22H29ClFN5O2
Molecular Weight449.96 g/mol
Exact Mass449.20
IUPAC Name4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide
SMILESCC(C)(C)C1NC(C(C)(C)C)C(C(N)=O)n2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c21
InChIInChI=1S/C22H29ClFN5O2/c1-21(2,3)17-15-13(19(25)30)14(10-7-8-12(24)11(23)9-10)28-29(15)16(20(26)31)18(27-17)22(4,5)6/h7-9,16-18,27H,1-6H3,(H2,25,30)(H2,26,31)
InChIKeyBQOYIGHXTHFCEA-UHFFFAOYSA-N
XLogP3.57
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide?
The IUPAC name of 4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide (CID 118061270) is 4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide.
What is the SMILES notation for 4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide?
The canonical SMILES for 4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide is CC(C)(C)C1NC(C(C)(C)C)C(C(N)=O)n2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c21.
What is the InChIKey of 4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide?
The InChIKey is BQOYIGHXTHFCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN5O2/c1-21(2,3)17-15-13(19(25)30)14(10-7-8-12(24)11(23)9-10)28-29(15)16(20(26)31)18(27-17)22(4,5)6/h7-9,16-18,27H,1-6H3,(H2,25,30)(H2,26,31).
What are the key properties of 4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide?
4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide has a molecular weight of 449.96 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide is sourced from PubChem (CID 118061270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).