N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide

C17H21N3O3 — CID 146123063

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H21N3O3/c1-11-16(12(2)20(3)19-11)17(21)18-10-13-5-6-14-15(9-13)23-8-4-7-22-14/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,21)
InChIKeyLPATUECHEKEQRF-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.13
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 146123063) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID146123063
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H21N3O3/c1-11-16(12(2)20(3)19-11)17(21)18-10-13-5-6-14-15(9-13)23-8-4-7-22-14/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,21)
InChIKeyLPATUECHEKEQRF-UHFFFAOYSA-N
XLogP2.13
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 131919805
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 27760968
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
CID 34660130
1,3,5-trimethyl-N-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 51092564
N-(1,3-benzodioxol-5-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 17439489
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 5154058
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959510
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 47000569
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide (CID 146123063) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is LPATUECHEKEQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-16(12(2)20(3)19-11)17(21)18-10-13-5-6-14-15(9-13)23-8-4-7-22-14/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,21).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 146123063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).