tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C21H24ClFN4O3 — CID 118071213

IUPACtert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2CC1C1CC1
InChIInChI=1S/C21H24ClFN4O3/c1-21(2,3)30-20(29)26-9-16-17(19(24)28)18(12-6-7-14(23)13(22)8-12)25-27(16)10-15(26)11-4-5-11/h6-8,11,15H,4-5,9-10H2,1-3H3,(H2,24,28)
InChIKeyUXMBTCTXPDIXLR-UHFFFAOYSA-N
MW434.90 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118071213) has the molecular formula C21H24ClFN4O3 and a molecular weight of 434.90 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118071213
Molecular FormulaC21H24ClFN4O3
Molecular Weight434.90 g/mol
Exact Mass434.15
IUPAC Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2CC1C1CC1
InChIInChI=1S/C21H24ClFN4O3/c1-21(2,3)30-20(29)26-9-16-17(19(24)28)18(12-6-7-14(23)13(22)8-12)25-27(16)10-15(26)11-4-5-11/h6-8,11,15H,4-5,9-10H2,1-3H3,(H2,24,28)
InChIKeyUXMBTCTXPDIXLR-UHFFFAOYSA-N
XLogP3.97
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9598423, Example 108
CID 118071186
US11839663, Example 1
CID 156199314
US9598423, Example 167
CID 118061426
US9598423, Example 101
CID 118061479
US9598423, Example 156
CID 118061644
US9598423, Example 169
CID 118061948
US9598423, Example 157
CID 118062160
US9598423, Example 2
CID 118062369
US9598423, Example 11
CID 118062921
US9598423, Example 5
CID 118069143
US9598423, Example 7
CID 118069144
US9598423, Example 10
CID 118069145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 118071213) is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2CC1C1CC1.
What is the InChIKey of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is UXMBTCTXPDIXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O3/c1-21(2,3)30-20(29)26-9-16-17(19(24)28)18(12-6-7-14(23)13(22)8-12)25-27(16)10-15(26)11-4-5-11/h6-8,11,15H,4-5,9-10H2,1-3H3,(H2,24,28).
What are the key properties of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 434.90 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118071213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).