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

C19H23FN4O4 — CID 118069383

IUPACtert-butyl 3-carbamoyl-2-(3-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3cccc(F)c3)nn2C(CO)C1
InChIInChI=1S/C19H23FN4O4/c1-19(2,3)28-18(27)23-8-13(10-25)24-14(9-23)15(17(21)26)16(22-24)11-5-4-6-12(20)7-11/h4-7,13,25H,8-10H2,1-3H3,(H2,21,26)
InChIKeyAPZGGONIWLGKQJ-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.07
Rot. Bonds3

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

tert-butyl 3-carbamoyl-2-(3-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118069383) has the molecular formula C19H23FN4O4 and a molecular weight of 390.42 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-2-(3-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-2-(3-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118069383
Molecular FormulaC19H23FN4O4
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Nametert-butyl 3-carbamoyl-2-(3-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3cccc(F)c3)nn2C(CO)C1
InChIInChI=1S/C19H23FN4O4/c1-19(2,3)28-18(27)23-8-13(10-25)24-14(9-23)15(17(21)26)16(22-24)11-5-4-6-12(20)7-11/h4-7,13,25H,8-10H2,1-3H3,(H2,21,26)
InChIKeyAPZGGONIWLGKQJ-UHFFFAOYSA-N
XLogP2.07
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-2-(3-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-carbamoyl-2-(3-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 118069383) is tert-butyl 3-carbamoyl-2-(3-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamoyl-2-(3-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyl-2-(3-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3cccc(F)c3)nn2C(CO)C1.
What is the InChIKey of tert-butyl 3-carbamoyl-2-(3-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is APZGGONIWLGKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4/c1-19(2,3)28-18(27)23-8-13(10-25)24-14(9-23)15(17(21)26)16(22-24)11-5-4-6-12(20)7-11/h4-7,13,25H,8-10H2,1-3H3,(H2,21,26).
What are the key properties of tert-butyl 3-carbamoyl-2-(3-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-carbamoyl-2-(3-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbamoyl-2-(3-fluorophenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118069383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).