2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide

C17H22N4O2 — CID 45192520

IUPAC2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide
SMILESCC1CN(CCNC(=O)c2ccnn2C)Cc2ccccc2O1
InChIInChI=1S/C17H22N4O2/c1-13-11-21(12-14-5-3-4-6-16(14)23-13)10-9-18-17(22)15-7-8-19-20(15)2/h3-8,13H,9-12H2,1-2H3,(H,18,22)
InChIKeyMZXGZFYYEZCBKH-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.43
Rot. Bonds4

About 2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide

2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 45192520) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide
PubChem CID45192520
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide
SMILESCC1CN(CCNC(=O)c2ccnn2C)Cc2ccccc2O1
InChIInChI=1S/C17H22N4O2/c1-13-11-21(12-14-5-3-4-6-16(14)23-13)10-9-18-17(22)15-7-8-19-20(15)2/h3-8,13H,9-12H2,1-2H3,(H,18,22)
InChIKeyMZXGZFYYEZCBKH-UHFFFAOYSA-N
XLogP1.43
TPSA59.39 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 ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methylpyrazole-3-carboxamide
CID 95127238
N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide
CID 45166061
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine
CID 118758965
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide
CID 45165893
3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 125160643
(3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 42317934
2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide
CID 45167443
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 45178943
N-(4-bromopentyl)-2-methylpyrazole-3-carboxamide
CID 106130377
N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 91945694
N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 97465236
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 45232665

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide (CID 45192520) is 2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide is CC1CN(CCNC(=O)c2ccnn2C)Cc2ccccc2O1.
What is the InChIKey of 2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide?
The InChIKey is MZXGZFYYEZCBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13-11-21(12-14-5-3-4-6-16(14)23-13)10-9-18-17(22)15-7-8-19-20(15)2/h3-8,13H,9-12H2,1-2H3,(H,18,22).
What are the key properties of 2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide?
2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 45192520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).