2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide

C17H22N4O2 — CID 141496131

IUPAC2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide
SMILESCN(c1ccc(-c2cnn(C)c2)cc1C(N)=O)C1CCOCC1
InChIInChI=1S/C17H22N4O2/c1-20-11-13(10-19-20)12-3-4-16(15(9-12)17(18)22)21(2)14-5-7-23-8-6-14/h3-4,9-11,14H,5-8H2,1-2H3,(H2,18,22)
InChIKeyJRGUMZWADGYICO-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.80
Rot. Bonds4

About 2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide

2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide (PubChem CID 141496131) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide
PubChem CID141496131
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide
SMILESCN(c1ccc(-c2cnn(C)c2)cc1C(N)=O)C1CCOCC1
InChIInChI=1S/C17H22N4O2/c1-20-11-13(10-19-20)12-3-4-16(15(9-12)17(18)22)21(2)14-5-7-23-8-6-14/h3-4,9-11,14H,5-8H2,1-2H3,(H2,18,22)
InChIKeyJRGUMZWADGYICO-UHFFFAOYSA-N
XLogP1.80
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(Morpholin-4-ylmethyl)phenyl]-2H-indazole-7-carboxamide
CID 44549650
2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-quinolin-4-one
CID 155540568
2-(aminomethyl)-6-(1-methylpyrazol-4-yl)-1H-quinolin-4-one
CID 130302194
3-methyl-2-[4-[1-(2-morpholinoethyl)pyrazol-4-yl]phenyl]-1H-quinolin-4-one
CID 70689977
6-(1-Methyl-1H-pyrazol-4-yl)-4(3h)-quinazolinone
CID 136315995
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide
CID 77935542
N-(1-(cyclopropylmethyl)-1H-pyrazol-4-yl)-3-(trans-2-((tetrahydro-2H-pyran-4-ylmethyl)amino)cyclopropyl)-benzamide dihydrochloride
CID 117886238
N-(1-(cyclopropylmethyl)-1H-pyrazol-4-yl)-3-(trans-2-(tetrahydro-2H-pyran-4-ylamino)cyclopropyl)-benzamide dihydrochloride
CID 117886253
N-(1-tert-butyl-1H-pyrazol-4-yl)-3-(trans-2-((tetrahydro-2H-pyran-4-ylmethyl)amino)cyclopropyl)-benzamide dihydrochloride
CID 117886260
N-(1-ethyl-1H-pyrazol-4-yl)-3-(trans-2-((tetrahydro-2H-pyran-4-ylmethyl)amino)-cyclopropyl)benzamide dihydrochloride
CID 118304278
N-(1-tert-butyl-1H-pyrazol-4-yl)-3-(trans-2-(tetrahydro-2H-pyran-4-ylamino)cyclopropyl)-benzamide dihydrochloride
CID 118305094
US10227336, Example 9
CID 121314210

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of 2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide (CID 141496131) is 2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for 2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for 2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide is CN(c1ccc(-c2cnn(C)c2)cc1C(N)=O)C1CCOCC1.
What is the InChIKey of 2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is JRGUMZWADGYICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-20-11-13(10-19-20)12-3-4-16(15(9-12)17(18)22)21(2)14-5-7-23-8-6-14/h3-4,9-11,14H,5-8H2,1-2H3,(H2,18,22).
What are the key properties of 2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide?
2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 314.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 141496131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).