7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C21H17BrN4O3 — CID 135573058

IUPAC7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1cccc(NC(=O)c2cnn3c2NC(C(=O)O)=CC3c2cccc(Br)c2)c1
InChIInChI=1S/C21H17BrN4O3/c1-12-4-2-7-15(8-12)24-20(27)16-11-23-26-18(13-5-3-6-14(22)9-13)10-17(21(28)29)25-19(16)26/h2-11,18,25H,1H3,(H,24,27)(H,28,29)
InChIKeyNNUBNUSRSPLTKM-UHFFFAOYSA-N
MW453.30 g/mol
LogP4.19
Rot. Bonds4

About 7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 135573058) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is 7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID135573058
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC Name7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1cccc(NC(=O)c2cnn3c2NC(C(=O)O)=CC3c2cccc(Br)c2)c1
InChIInChI=1S/C21H17BrN4O3/c1-12-4-2-7-15(8-12)24-20(27)16-11-23-26-18(13-5-3-6-14(22)9-13)10-17(21(28)29)25-19(16)26/h2-11,18,25H,1H3,(H,24,27)(H,28,29)
InChIKeyNNUBNUSRSPLTKM-UHFFFAOYSA-N
XLogP4.19
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 135573058) is 7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1cccc(NC(=O)c2cnn3c2NC(C(=O)O)=CC3c2cccc(Br)c2)c1.
What is the InChIKey of 7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is NNUBNUSRSPLTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-12-4-2-7-15(8-12)24-20(27)16-11-23-26-18(13-5-3-6-14(22)9-13)10-17(21(28)29)25-19(16)26/h2-11,18,25H,1H3,(H,24,27)(H,28,29).
What are the key properties of 7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 453.30 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 135573058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).