2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide

C17H16BrN5O — CID 171352423

IUPAC2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide
SMILESNC(=O)c1c(Nc2ccc(Br)cc2)nn2c3c(cnc12)CCCC3
InChIInChI=1S/C17H16BrN5O/c18-11-5-7-12(8-6-11)21-16-14(15(19)24)17-20-9-10-3-1-2-4-13(10)23(17)22-16/h5-9H,1-4H2,(H2,19,24)(H,21,22)
InChIKeySMVYCHBBJNCFPJ-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.21
Rot. Bonds3

About 2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide

2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide (PubChem CID 171352423) has the molecular formula C17H16BrN5O and a molecular weight of 386.25 g/mol. Its IUPAC name is 2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide
PubChem CID171352423
Molecular FormulaC17H16BrN5O
Molecular Weight386.25 g/mol
Exact Mass385.05
IUPAC Name2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide
SMILESNC(=O)c1c(Nc2ccc(Br)cc2)nn2c3c(cnc12)CCCC3
InChIInChI=1S/C17H16BrN5O/c18-11-5-7-12(8-6-11)21-16-14(15(19)24)17-20-9-10-3-1-2-4-13(10)23(17)22-16/h5-9H,1-4H2,(H2,19,24)(H,21,22)
InChIKeySMVYCHBBJNCFPJ-UHFFFAOYSA-N
XLogP3.21
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,7-dimethyl-N,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 936600
4-Anilinoquinazoline deriv. 16t
CID 5328980
5,7-Dimethyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid benzylamide
CID 755926
N-(4-bromophenyl)-N'-pyrido[1',2':1,5]pyrazolo[3,4-d]pyrimidin-4-ylurea
CID 11689490
N-[3-cyclohexyl-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90275527
N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122180370
US10829492, Example 14
CID 134480304
5,7-Dimethyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid phenethyl-amide
CID 1097838
2,5-dimethyl-N,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1838290
N-(4-ethylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1097817
5,7-dimethyl-N-(2-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4151649
5,7-dimethyl-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4151650

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide?
The IUPAC name of 2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide (CID 171352423) is 2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide.
What is the SMILES notation for 2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide?
The canonical SMILES for 2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide is NC(=O)c1c(Nc2ccc(Br)cc2)nn2c3c(cnc12)CCCC3.
What is the InChIKey of 2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide?
The InChIKey is SMVYCHBBJNCFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O/c18-11-5-7-12(8-6-11)21-16-14(15(19)24)17-20-9-10-3-1-2-4-13(10)23(17)22-16/h5-9H,1-4H2,(H2,19,24)(H,21,22).
What are the key properties of 2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide?
2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide has a molecular weight of 386.25 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide is sourced from PubChem (CID 171352423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).