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

C24H25N3O3 — CID 30377887

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2(c3ccccc3)CC2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C24H25N3O3/c1-27-15-19(23(28)25-16-24(10-11-24)18-6-3-2-4-7-18)22(26-27)17-8-9-20-21(14-17)30-13-5-12-29-20/h2-4,6-9,14-15H,5,10-13,16H2,1H3,(H,25,28)
InChIKeyFBZAENWHKRUXPM-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.71
Rot. Bonds5

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide (PubChem CID 30377887) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide
PubChem CID30377887
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2(c3ccccc3)CC2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C24H25N3O3/c1-27-15-19(23(28)25-16-24(10-11-24)18-6-3-2-4-7-18)22(26-27)17-8-9-20-21(14-17)30-13-5-12-29-20/h2-4,6-9,14-15H,5,10-13,16H2,1H3,(H,25,28)
InChIKeyFBZAENWHKRUXPM-UHFFFAOYSA-N
XLogP3.71
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide
CID 31789974
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide
CID 71911696
methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate
CID 146076912
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
CID 29202977
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide
CID 36749666
azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
CID 35810279
(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-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 46527258
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43012605
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-phenylcyclohexyl)methyl]acetamide
CID 46405004
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 4961903
2-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-3-carboxamide
CID 110467135

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide (CID 30377887) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide is Cn1cc(C(=O)NCC2(c3ccccc3)CC2)c(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide?
The InChIKey is FBZAENWHKRUXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-27-15-19(23(28)25-16-24(10-11-24)18-6-3-2-4-7-18)22(26-27)17-8-9-20-21(14-17)30-13-5-12-29-20/h2-4,6-9,14-15H,5,10-13,16H2,1H3,(H,25,28).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 30377887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).