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

C13H16F3IN4O3 — CID 118071315

IUPACtert-butyl 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(I)nn2CC1C(F)(F)F
InChIInChI=1S/C13H16F3IN4O3/c1-12(2,3)24-11(23)20-4-6-8(10(18)22)9(17)19-21(6)5-7(20)13(14,15)16/h7H,4-5H2,1-3H3,(H2,18,22)
InChIKeyPETVNECLZWFAFV-UHFFFAOYSA-N
MW460.19 g/mol
LogP2.27
Rot. Bonds1

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

tert-butyl 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118071315) has the molecular formula C13H16F3IN4O3 and a molecular weight of 460.19 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118071315
Molecular FormulaC13H16F3IN4O3
Molecular Weight460.19 g/mol
Exact Mass460.02
IUPAC Nametert-butyl 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(I)nn2CC1C(F)(F)F
InChIInChI=1S/C13H16F3IN4O3/c1-12(2,3)24-11(23)20-4-6-8(10(18)22)9(17)19-21(6)5-7(20)13(14,15)16/h7H,4-5H2,1-3H3,(H2,18,22)
InChIKeyPETVNECLZWFAFV-UHFFFAOYSA-N
XLogP2.27
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.19
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 118061714
5-tert-Butyl 3-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-3,5(4H)-dicarboxylate
CID 118062365
5-(tert-Butoxycarbonyl)-2-iodo-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 118062800
tert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 146616015
2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 146644544
5-acetyl-2-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 146644924
tert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 148537204
tert-butyl 3-[methyl-[1-[(2,2,2-trifluoroethylamino)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 149668853
tert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 151917772
tert-butyl 3-(1,1,1-trifluoropropan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 155255297
tert-butyl 3-[[(2R)-1,1,3-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 155255626
tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 156773115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 118071315) is tert-butyl 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(I)nn2CC1C(F)(F)F.
What is the InChIKey of tert-butyl 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is PETVNECLZWFAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3IN4O3/c1-12(2,3)24-11(23)20-4-6-8(10(18)22)9(17)19-21(6)5-7(20)13(14,15)16/h7H,4-5H2,1-3H3,(H2,18,22).
What are the key properties of tert-butyl 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 460.19 g/mol, XLogP of 2.27, 1 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-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118071315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).