7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C22H20N4O3 — CID 87897706

IUPAC7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC#CCN(C(=O)C1CC1)c1cccc(-c2ccnc3c(C(=O)O)c(CC)nn23)c1
InChIInChI=1S/C22H20N4O3/c1-3-12-25(21(27)14-8-9-14)16-7-5-6-15(13-16)18-10-11-23-20-19(22(28)29)17(4-2)24-26(18)20/h1,5-7,10-11,13-14H,4,8-9,12H2,2H3,(H,28,29)
InChIKeyGUGUCNHICNTDLT-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.03
Rot. Bonds6

About 7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 87897706) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID87897706
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC#CCN(C(=O)C1CC1)c1cccc(-c2ccnc3c(C(=O)O)c(CC)nn23)c1
InChIInChI=1S/C22H20N4O3/c1-3-12-25(21(27)14-8-9-14)16-7-5-6-15(13-16)18-10-11-23-20-19(22(28)29)17(4-2)24-26(18)20/h1,5-7,10-11,13-14H,4,8-9,12H2,2H3,(H,28,29)
InChIKeyGUGUCNHICNTDLT-UHFFFAOYSA-N
XLogP3.03
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 87897706) is 7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C#CCN(C(=O)C1CC1)c1cccc(-c2ccnc3c(C(=O)O)c(CC)nn23)c1.
What is the InChIKey of 7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is GUGUCNHICNTDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-3-12-25(21(27)14-8-9-14)16-7-5-6-15(13-16)18-10-11-23-20-19(22(28)29)17(4-2)24-26(18)20/h1,5-7,10-11,13-14H,4,8-9,12H2,2H3,(H,28,29).
What are the key properties of 7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 388.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[cyclopropanecarbonyl(prop-2-ynyl)amino]phenyl]-2-ethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 87897706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).