7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C21H18N6O3 — CID 24894299

IUPAC7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cnc4c(C(=O)O)cnn4c3N)cc2)c1
InChIInChI=1S/C21H18N6O3/c1-12-3-2-4-15(9-12)26-21(30)25-14-7-5-13(6-8-14)16-10-23-19-17(20(28)29)11-24-27(19)18(16)22/h2-11H,22H2,1H3,(H,28,29)(H2,25,26,30)
InChIKeyVLKWVXFXSIJFFW-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.63
Rot. Bonds4

About 7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 24894299) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID24894299
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cnc4c(C(=O)O)cnn4c3N)cc2)c1
InChIInChI=1S/C21H18N6O3/c1-12-3-2-4-15(9-12)26-21(30)25-14-7-5-13(6-8-14)16-10-23-19-17(20(28)29)11-24-27(19)18(16)22/h2-11H,22H2,1H3,(H,28,29)(H2,25,26,30)
InChIKeyVLKWVXFXSIJFFW-UHFFFAOYSA-N
XLogP3.63
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 24894299) is 7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(C(=O)O)cnn4c3N)cc2)c1.
What is the InChIKey of 7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is VLKWVXFXSIJFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-12-3-2-4-15(9-12)26-21(30)25-14-7-5-13(6-8-14)16-10-23-19-17(20(28)29)11-24-27(19)18(16)22/h2-11H,22H2,1H3,(H,28,29)(H2,25,26,30).
What are the key properties of 7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 402.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 24894299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).