6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H18IN5O2 — CID 55737352

IUPAC6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)Nc1ccccc1I
InChIInChI=1S/C18H18IN5O2/c1-10-12(7-8-16(25)23-15-6-4-3-5-14(15)19)11(2)24-18(22-10)13(9-21-24)17(20)26/h3-6,9H,7-8H2,1-2H3,(H2,20,26)(H,23,25)
InChIKeyWHOJPJSVRABECR-UHFFFAOYSA-N
MW463.28 g/mol
LogP2.62
Rot. Bonds5

About 6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 55737352) has the molecular formula C18H18IN5O2 and a molecular weight of 463.28 g/mol. Its IUPAC name is 6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID55737352
Molecular FormulaC18H18IN5O2
Molecular Weight463.28 g/mol
Exact Mass463.05
IUPAC Name6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)Nc1ccccc1I
InChIInChI=1S/C18H18IN5O2/c1-10-12(7-8-16(25)23-15-6-4-3-5-14(15)19)11(2)24-18(22-10)13(9-21-24)17(20)26/h3-6,9H,7-8H2,1-2H3,(H2,20,26)(H,23,25)
InChIKeyWHOJPJSVRABECR-UHFFFAOYSA-N
XLogP2.62
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(2,6-difluoroanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 52621976
5,7-dimethyl-6-[3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55872175
6-[3-(benzylamino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55737265
6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55736270
6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55736269
5,7-dimethyl-6-[3-[4-(3-methylbutanoylamino)anilino]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166434882
6-[3-[2-(furan-2-ylmethylcarbamoyl)anilino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55871588
6-[3-(3-cyanoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55736430
5,7-dimethyl-6-[3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 56797134
6-[3-[2-[2-(2-methoxyanilino)acetyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55831189
6-[3-[5-(dimethylsulfamoyl)-2-methylanilino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55736302
6-[3-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55871172

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 55737352) is 6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)Nc1ccccc1I.
What is the InChIKey of 6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WHOJPJSVRABECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN5O2/c1-10-12(7-8-16(25)23-15-6-4-3-5-14(15)19)11(2)24-18(22-10)13(9-21-24)17(20)26/h3-6,9H,7-8H2,1-2H3,(H2,20,26)(H,23,25).
What are the key properties of 6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 463.28 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 55737352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).