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

C21H26ClFN4O3 — CID 118085674

IUPACtert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCCCC1CN(C(=O)OC(C)(C)C)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21
InChIInChI=1S/C21H26ClFN4O3/c1-5-6-13-10-26(20(29)30-21(2,3)4)11-16-17(19(24)28)18(25-27(13)16)12-7-8-15(23)14(22)9-12/h7-9,13H,5-6,10-11H2,1-4H3,(H2,24,28)
InChIKeyKVGHWBJKFVQATK-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.53
Rot. Bonds4

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

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118085674) has the molecular formula C21H26ClFN4O3 and a molecular weight of 436.92 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118085674
Molecular FormulaC21H26ClFN4O3
Molecular Weight436.92 g/mol
Exact Mass436.17
IUPAC Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCCCC1CN(C(=O)OC(C)(C)C)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21
InChIInChI=1S/C21H26ClFN4O3/c1-5-6-13-10-26(20(29)30-21(2,3)4)11-16-17(19(24)28)18(25-27(13)16)12-7-8-15(23)14(22)9-12/h7-9,13H,5-6,10-11H2,1-4H3,(H2,24,28)
InChIKeyKVGHWBJKFVQATK-UHFFFAOYSA-N
XLogP4.53
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 118085674) is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propyl-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)-7-propyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CCCC1CN(C(=O)OC(C)(C)C)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.
What is the InChIKey of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is KVGHWBJKFVQATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O3/c1-5-6-13-10-26(20(29)30-21(2,3)4)11-16-17(19(24)28)18(25-27(13)16)12-7-8-15(23)14(22)9-12/h7-9,13H,5-6,10-11H2,1-4H3,(H2,24,28).
What are the key properties of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 436.92 g/mol, XLogP of 4.53, 4 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)-7-propyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118085674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).