N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C20H25N3O3 — CID 56552832

IUPACN-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1cc(CC2CCCCC2)[nH]n1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H25N3O3/c24-20(15-7-8-17-18(12-15)26-10-4-9-25-17)21-19-13-16(22-23-19)11-14-5-2-1-3-6-14/h7-8,12-14H,1-6,9-11H2,(H2,21,22,23,24)
InChIKeyIZFIZBDVQYBHMS-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.95
Rot. Bonds4

About N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 56552832) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID56552832
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1cc(CC2CCCCC2)[nH]n1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H25N3O3/c24-20(15-7-8-17-18(12-15)26-10-4-9-25-17)21-19-13-16(22-23-19)11-14-5-2-1-3-6-14/h7-8,12-14H,1-6,9-11H2,(H2,21,22,23,24)
InChIKeyIZFIZBDVQYBHMS-UHFFFAOYSA-N
XLogP3.95
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 126770556
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-4-(methylsulfamoyl)benzamide
CID 47060223
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-(difluoromethoxy)-4-methoxybenzamide
CID 56553284
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 52690357
2-bromo-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-4-fluorobenzamide
CID 55863420
N-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide
CID 56553027
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide
CID 56826864
5-acetamido-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylbenzamide
CID 126779463
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 127277358
N-(5-phenyl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 35532209
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide
CID 75477436

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 56552832) is N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(Nc1cc(CC2CCCCC2)[nH]n1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is IZFIZBDVQYBHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-20(15-7-8-17-18(12-15)26-10-4-9-25-17)21-19-13-16(22-23-19)11-14-5-2-1-3-6-14/h7-8,12-14H,1-6,9-11H2,(H2,21,22,23,24).
What are the key properties of N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 56552832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).