tert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C16H22F2N4O3 — CID 156773141

IUPACtert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2ncc(C(=O)N3CCC(F)(F)C3)c2C1
InChIInChI=1S/C16H22F2N4O3/c1-15(2,3)25-14(24)20-6-7-22-12(9-20)11(8-19-22)13(23)21-5-4-16(17,18)10-21/h8H,4-7,9-10H2,1-3H3
InChIKeyCJBXUBJAGXLDBV-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.12
Rot. Bonds1

About tert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 156773141) has the molecular formula C16H22F2N4O3 and a molecular weight of 356.37 g/mol. Its IUPAC name is tert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID156773141
Molecular FormulaC16H22F2N4O3
Molecular Weight356.37 g/mol
Exact Mass356.17
IUPAC Nametert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2ncc(C(=O)N3CCC(F)(F)C3)c2C1
InChIInChI=1S/C16H22F2N4O3/c1-15(2,3)25-14(24)20-6-7-22-12(9-20)11(8-19-22)13(23)21-5-4-16(17,18)10-21/h8H,4-7,9-10H2,1-3H3
InChIKeyCJBXUBJAGXLDBV-UHFFFAOYSA-N
XLogP2.12
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1-methyl-4-oxo-1H,4H,5H,6H,7H-pyrazolo(3,4-c)pyridine-6-carboxylate
CID 69346852
tert-butyl 3-formyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 72211567
1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(1-pyrrolidinylsulfonyl)piperazine
CID 72855393
Sdccgsbi-0663010.P001
CID 134787396
methyl 3-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134788380
5-acetyl-N-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 134789190
methyl 3-(prop-2-enylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134790634
tert-butyl (3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-methylpiperazine-1-carboxylate
CID 86781478
8-(3-methyl-1-propylpyrazole-4-carbonyl)-3-[(2S)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 96409399
1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide
CID 164635598
tert-Butyl 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
CID 118071315
tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122419992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 156773141) is tert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2ncc(C(=O)N3CCC(F)(F)C3)c2C1.
What is the InChIKey of tert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is CJBXUBJAGXLDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O3/c1-15(2,3)25-14(24)20-6-7-22-12(9-20)11(8-19-22)13(23)21-5-4-16(17,18)10-21/h8H,4-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,3-difluoropyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 156773141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).