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

C20H24ClFN4O3 — CID 118069378

IUPACtert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21
InChIInChI=1S/C20H24ClFN4O3/c1-5-12-9-25(19(28)29-20(2,3)4)10-15-16(18(23)27)17(24-26(12)15)11-6-7-14(22)13(21)8-11/h6-8,12H,5,9-10H2,1-4H3,(H2,23,27)
InChIKeyCWFAEFINBCIDRZ-UHFFFAOYSA-N
MW422.89 g/mol
LogP4.14
Rot. Bonds3

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

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118069378) has the molecular formula C20H24ClFN4O3 and a molecular weight of 422.89 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118069378
Molecular FormulaC20H24ClFN4O3
Molecular Weight422.89 g/mol
Exact Mass422.15
IUPAC Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21
InChIInChI=1S/C20H24ClFN4O3/c1-5-12-9-25(19(28)29-20(2,3)4)10-15-16(18(23)27)17(24-26(12)15)11-6-7-14(22)13(21)8-11/h6-8,12H,5,9-10H2,1-4H3,(H2,23,27)
InChIKeyCWFAEFINBCIDRZ-UHFFFAOYSA-N
XLogP4.14
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.14
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-ethyl-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-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 118069378) is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-ethyl-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-ethyl-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-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CCC1CN(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-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is CWFAEFINBCIDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O3/c1-5-12-9-25(19(28)29-20(2,3)4)10-15-16(18(23)27)17(24-26(12)15)11-6-7-14(22)13(21)8-11/h6-8,12H,5,9-10H2,1-4H3,(H2,23,27).
What are the key properties of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 422.89 g/mol, XLogP of 4.14, 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)-7-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118069378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).