6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid

C17H16IN5O2 — CID 156501386

IUPAC6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESN#CCc1c(I)c(-c2cccnc2)nn1C1CC2(C1)CN(C(=O)O)C2
InChIInChI=1S/C17H16IN5O2/c18-14-13(3-4-19)23(21-15(14)11-2-1-5-20-8-11)12-6-17(7-12)9-22(10-17)16(24)25/h1-2,5,8,12H,3,6-7,9-10H2,(H,24,25)
InChIKeyOOFDBTRJXCZIPA-UHFFFAOYSA-N
MW449.25 g/mol
LogP2.93
Rot. Bonds3

About 6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid

6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 156501386) has the molecular formula C17H16IN5O2 and a molecular weight of 449.25 g/mol. Its IUPAC name is 6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID156501386
Molecular FormulaC17H16IN5O2
Molecular Weight449.25 g/mol
Exact Mass449.03
IUPAC Name6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESN#CCc1c(I)c(-c2cccnc2)nn1C1CC2(C1)CN(C(=O)O)C2
InChIInChI=1S/C17H16IN5O2/c18-14-13(3-4-19)23(21-15(14)11-2-1-5-20-8-11)12-6-17(7-12)9-22(10-17)16(24)25/h1-2,5,8,12H,3,6-7,9-10H2,(H,24,25)
InChIKeyOOFDBTRJXCZIPA-UHFFFAOYSA-N
XLogP2.93
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 52.93
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

tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900415
1-[6-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 156792269
6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 141439322
2-(3,6-dipyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)acetonitrile
CID 93210732
2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid
CID 62955994
2-(6-pyridin-3-yl-2-pyridinyl)acetonitrile
CID 71732783
2-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)acetonitrile
CID 131870359
ethyl 4-[(R)-cyano(pyridin-3-yl)methyl]piperidine-1-carboxylate
CID 129362508
(6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid
CID 139512654
1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 82206349
1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile
CID 110409898
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridine-4-carboxamide
CID 138683728

Frequently Asked Questions

What is the IUPAC name of 6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 156501386) is 6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid is N#CCc1c(I)c(-c2cccnc2)nn1C1CC2(C1)CN(C(=O)O)C2.
What is the InChIKey of 6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is OOFDBTRJXCZIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN5O2/c18-14-13(3-4-19)23(21-15(14)11-2-1-5-20-8-11)12-6-17(7-12)9-22(10-17)16(24)25/h1-2,5,8,12H,3,6-7,9-10H2,(H,24,25).
What are the key properties of 6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 449.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 156501386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).