3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide

C25H27N3O4 — CID 31180290

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide
SMILESC=CCOc1ccc(CN(C)C(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H27N3O4/c1-4-12-30-20-9-6-18(7-10-20)16-27(2)25(29)21-17-28(3)26-24(21)19-8-11-22-23(15-19)32-14-5-13-31-22/h4,6-11,15,17H,1,5,12-14,16H2,2-3H3
InChIKeyNYEGOUNDGRMQOG-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.09
Rot. Bonds7

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 31180290) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide
PubChem CID31180290
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide
SMILESC=CCOc1ccc(CN(C)C(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H27N3O4/c1-4-12-30-20-9-6-18(7-10-20)16-27(2)25(29)21-17-28(3)26-24(21)19-8-11-22-23(15-19)32-14-5-13-31-22/h4,6-11,15,17H,1,5,12-14,16H2,2-3H3
InChIKeyNYEGOUNDGRMQOG-UHFFFAOYSA-N
XLogP4.09
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
CID 35810279
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 4961903
2-hydroxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 31180128
methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate
CID 146076912
5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24544796
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43012605
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
CID 29202977
N-[(4-ethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34865342
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide
CID 71911696
(2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate
CID 42932150
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide
CID 30377887
1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide
CID 24503369

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide (CID 31180290) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide is C=CCOc1ccc(CN(C)C(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is NYEGOUNDGRMQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-4-12-30-20-9-6-18(7-10-20)16-27(2)25(29)21-17-28(3)26-24(21)19-8-11-22-23(15-19)32-14-5-13-31-22/h4,6-11,15,17H,1,5,12-14,16H2,2-3H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 31180290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).