7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

C13H18IN3O5 — CID 118061802

IUPAC7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2c(C(=O)O)c(I)nn2C(CO)C1
InChIInChI=1S/C13H18IN3O5/c1-13(2,3)22-12(21)16-4-7(6-18)17-8(5-16)9(11(19)20)10(14)15-17/h7,18H,4-6H2,1-3H3,(H,19,20)
InChIKeyABUIAJINXZEDLH-UHFFFAOYSA-N
MW423.21 g/mol
LogP1.47
Rot. Bonds2

About 7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (PubChem CID 118061802) has the molecular formula C13H18IN3O5 and a molecular weight of 423.21 g/mol. Its IUPAC name is 7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
PubChem CID118061802
Molecular FormulaC13H18IN3O5
Molecular Weight423.21 g/mol
Exact Mass423.03
IUPAC Name7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2c(C(=O)O)c(I)nn2C(CO)C1
InChIInChI=1S/C13H18IN3O5/c1-13(2,3)22-12(21)16-4-7(6-18)17-8(5-16)9(11(19)20)10(14)15-17/h7,18H,4-6H2,1-3H3,(H,19,20)
InChIKeyABUIAJINXZEDLH-UHFFFAOYSA-N
XLogP1.47
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 123657294
tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170568065
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate
CID 71742036
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118069376
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl 7-butyl-3-carbamoyl-2-(3-chloro-4-ethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085466
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
tert-butyl (1R,5S)-6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175936343

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The IUPAC name of 7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (CID 118061802) is 7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for 7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The canonical SMILES for 7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is CC(C)(C)OC(=O)N1Cc2c(C(=O)O)c(I)nn2C(CO)C1.
What is the InChIKey of 7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The InChIKey is ABUIAJINXZEDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O5/c1-13(2,3)22-12(21)16-4-7(6-18)17-8(5-16)9(11(19)20)10(14)15-17/h7,18H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid has a molecular weight of 423.21 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 118061802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).