N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide

C24H27N3O3 — CID 29202977

IUPACN-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(C(C)(C)C)cc2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C24H27N3O3/c1-24(2,3)17-7-9-18(10-8-17)25-23(28)19-15-27(4)26-22(19)16-6-11-20-21(14-16)30-13-5-12-29-20/h6-11,14-15H,5,12-13H2,1-4H3,(H,25,28)
InChIKeyKERSVVBZNSOZPA-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.80
Rot. Bonds3

About N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide

N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 29202977) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
PubChem CID29202977
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(C(C)(C)C)cc2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C24H27N3O3/c1-24(2,3)17-7-9-18(10-8-17)25-23(28)19-15-27(4)26-22(19)16-6-11-20-21(14-16)30-13-5-12-29-20/h6-11,14-15H,5,12-13H2,1-4H3,(H,25,28)
InChIKeyKERSVVBZNSOZPA-UHFFFAOYSA-N
XLogP4.80
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 46527258
azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
CID 35810279
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3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide
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CID 146076912
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[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43012605
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
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N-(4-tert-butylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
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CID 31789974
1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 2966748

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide (CID 29202977) is N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(C(C)(C)C)cc2)c(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is KERSVVBZNSOZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-24(2,3)17-7-9-18(10-8-17)25-23(28)19-15-27(4)26-22(19)16-6-11-20-21(14-16)30-13-5-12-29-20/h6-11,14-15H,5,12-13H2,1-4H3,(H,25,28).
What are the key properties of N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide?
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 29202977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).