3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline

C36H46Br2N6O3 — CID 159102639

IUPAC3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline
SMILESC.C.CC.CC.Cc1ccccc1N.Cc1ccccc1NC(=O)c1ccn2ncc(Br)c2c1.O=C(O)c1ccn2ncc(Br)c2c1
InChIInChI=1S/C15H12BrN3O.C8H5BrN2O2.C7H9N.2C2H6.2CH4/c1-10-4-2-3-5-13(10)18-15(20)11-6-7-19-14(8-11)12(16)9-17-19;9-6-4-10-11-2-1-5(8(12)13)3-7(6)11;1-6-4-2-3-5-7(6)8;2*1-2;;/h2-9H,1H3,(H,18,20);1-4H,(H,12,13);2-5H,8H2,1H3;2*1-2H3;2*1H4
InChIKeyKDMATVXCLIMROE-UHFFFAOYSA-N
MW770.61 g/mol
LogP10.35
Rot. Bonds3

About 3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline

3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline (PubChem CID 159102639) has the molecular formula C36H46Br2N6O3 and a molecular weight of 770.61 g/mol. Its IUPAC name is 3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline.

Molecular Properties

Compound Name3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline
PubChem CID159102639
Molecular FormulaC36H46Br2N6O3
Molecular Weight770.61 g/mol
Exact Mass768.20
IUPAC Name3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline
SMILESC.C.CC.CC.Cc1ccccc1N.Cc1ccccc1NC(=O)c1ccn2ncc(Br)c2c1.O=C(O)c1ccn2ncc(Br)c2c1
InChIInChI=1S/C15H12BrN3O.C8H5BrN2O2.C7H9N.2C2H6.2CH4/c1-10-4-2-3-5-13(10)18-15(20)11-6-7-19-14(8-11)12(16)9-17-19;9-6-4-10-11-2-1-5(8(12)13)3-7(6)11;1-6-4-2-3-5-7(6)8;2*1-2;;/h2-9H,1H3,(H,18,20);1-4H,(H,12,13);2-5H,8H2,1H3;2*1-2H3;2*1H4
InChIKeyKDMATVXCLIMROE-UHFFFAOYSA-N
XLogP10.35
TPSA127.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.61
LogP ≤ 510.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid
CID 160552311
6-Bromopyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 5-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-6-methylpyridine-3-carboxylate
CID 71283274
5-[(6-Bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-6-methylpyridine-3-carboxylic acid
CID 71283671
3-Bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane
CID 144630310
4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-bromopyrazolo[1,5-a]pyridine-3-carboxylic acid
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CID 158570932
CID 158570932
CID 159318467
CID 159318467
3-Bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 159746061
3-Bromo-6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 159775613
3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;1,2-xylene
CID 159898701
(1R)-1-(4-piperidin-1-ylphenyl)ethanamine;N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]pyrazolo[1,5-a]pyridine-2-carboxamide;pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 160019959
3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline
CID 160293060

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline?
The IUPAC name of 3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline (CID 159102639) is 3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline.
What is the SMILES notation for 3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline?
The canonical SMILES for 3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline is C.C.CC.CC.Cc1ccccc1N.Cc1ccccc1NC(=O)c1ccn2ncc(Br)c2c1.O=C(O)c1ccn2ncc(Br)c2c1.
What is the InChIKey of 3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline?
The InChIKey is KDMATVXCLIMROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O.C8H5BrN2O2.C7H9N.2C2H6.2CH4/c1-10-4-2-3-5-13(10)18-15(20)11-6-7-19-14(8-11)12(16)9-17-19;9-6-4-10-11-2-1-5(8(12)13)3-7(6)11;1-6-4-2-3-5-7(6)8;2*1-2;;/h2-9H,1H3,(H,18,20);1-4H,(H,12,13);2-5H,8H2,1H3;2*1-2H3;2*1H4.
What are the key properties of 3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline?
3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline has a molecular weight of 770.61 g/mol, XLogP of 10.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline is sourced from PubChem (CID 159102639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).