2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride

C22H25ClN4O2 — CID 86728858

IUPAC2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride
SMILESCOc1cccc(NC(C(=O)c2nn(C)c3c2CNCC3)c2ccccc2)c1.Cl
InChIInChI=1S/C22H24N4O2.ClH/c1-26-19-11-12-23-14-18(19)21(25-26)22(27)20(15-7-4-3-5-8-15)24-16-9-6-10-17(13-16)28-2;/h3-10,13,20,23-24H,11-12,14H2,1-2H3;1H
InChIKeyNTEQQFRTBOPKKD-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.53
Rot. Bonds6

About 2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride

2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride (PubChem CID 86728858) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride
PubChem CID86728858
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride
SMILESCOc1cccc(NC(C(=O)c2nn(C)c3c2CNCC3)c2ccccc2)c1.Cl
InChIInChI=1S/C22H24N4O2.ClH/c1-26-19-11-12-23-14-18(19)21(25-26)22(27)20(15-7-4-3-5-8-15)24-16-9-6-10-17(13-16)28-2;/h3-10,13,20,23-24H,11-12,14H2,1-2H3;1H
InChIKeyNTEQQFRTBOPKKD-UHFFFAOYSA-N
XLogP3.53
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxyanilino)-2-phenyl-1-(4-phenyl-1H-pyrrol-3-yl)ethanone
CID 86272430
2-(3-methoxyanilino)-2-phenyl-1-(4-phenylthiadiazol-5-yl)ethanone
CID 122606975
1-imidazo[1,2-a]pyridin-3-yl-2-(3-methoxyanilino)-2-phenylethanone
CID 86728817
2-(3,5-dimethoxyanilino)-1-(1-methylindazol-3-yl)-2-pyridin-3-ylethanone
CID 86728954
2-anilino-2-(3-methoxyphenyl)acetamide
CID 54889449
1-(7-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
CID 86728829
5-(3-methoxyphenyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 84614107
2-(3-methoxyanilino)-1-[1-(2-methoxyethyl)indol-3-yl]-2-phenylethanone
CID 86728775
N-ethyl-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 82585456
N-(3-methoxyphenyl)-2-[4-[(2-oxopyrrolidin-1-yl)methyl]anilino]-2-phenylacetamide
CID 87033167
methyl 2-(4-bromophenyl)-2-(3-methoxyanilino)acetate
CID 60994307
1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
CID 123459596

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride?
The IUPAC name of 2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride (CID 86728858) is 2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride.
What is the SMILES notation for 2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride?
The canonical SMILES for 2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride is COc1cccc(NC(C(=O)c2nn(C)c3c2CNCC3)c2ccccc2)c1.Cl.
What is the InChIKey of 2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride?
The InChIKey is NTEQQFRTBOPKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.ClH/c1-26-19-11-12-23-14-18(19)21(25-26)22(27)20(15-7-4-3-5-8-15)24-16-9-6-10-17(13-16)28-2;/h3-10,13,20,23-24H,11-12,14H2,1-2H3;1H.
What are the key properties of 2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride?
2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride has a molecular weight of 412.92 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyanilino)-1-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-phenylethanone;hydrochloride is sourced from PubChem (CID 86728858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).