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

C21H26ClFN4O3 — CID 118069392

IUPACtert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)C1CN(C(=O)OC(C)(C)C)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21
InChIInChI=1S/C21H26ClFN4O3/c1-11(2)15-9-26(20(29)30-21(3,4)5)10-16-17(19(24)28)18(25-27(15)16)12-6-7-14(23)13(22)8-12/h6-8,11,15H,9-10H2,1-5H3,(H2,24,28)
InChIKeyIBPZUWXOZMJGHD-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.39
Rot. Bonds3

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

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118069392) 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-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118069392
Molecular FormulaC21H26ClFN4O3
Molecular Weight436.92 g/mol
Exact Mass436.17
IUPAC Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)C1CN(C(=O)OC(C)(C)C)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21
InChIInChI=1S/C21H26ClFN4O3/c1-11(2)15-9-26(20(29)30-21(3,4)5)10-16-17(19(24)28)18(25-27(15)16)12-6-7-14(23)13(22)8-12/h6-8,11,15H,9-10H2,1-5H3,(H2,24,28)
InChIKeyIBPZUWXOZMJGHD-UHFFFAOYSA-N
XLogP4.39
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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US9598423, Example 100
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US9598423, Example 162
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US9598423, Example 2
CID 118062369

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propan-2-yl-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-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 118069392) is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propan-2-yl-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-propan-2-yl-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-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)C1CN(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-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is IBPZUWXOZMJGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O3/c1-11(2)15-9-26(20(29)30-21(3,4)5)10-16-17(19(24)28)18(25-27(15)16)12-6-7-14(23)13(22)8-12/h6-8,11,15H,9-10H2,1-5H3,(H2,24,28).
What are the key properties of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 436.92 g/mol, XLogP of 4.39, 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-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118069392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).