3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide

C21H22N4O4 — CID 71911696

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(O)c2ccncc2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C21H22N4O4/c1-25-13-16(21(27)23-12-17(26)14-5-7-22-8-6-14)20(24-25)15-3-4-18-19(11-15)29-10-2-9-28-18/h3-8,11,13,17,26H,2,9-10,12H2,1H3,(H,23,27)
InChIKeyBXONJHAUXZLVAF-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.11
Rot. Bonds5

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 71911696) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide
PubChem CID71911696
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(O)c2ccncc2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C21H22N4O4/c1-25-13-16(21(27)23-12-17(26)14-5-7-22-8-6-14)20(24-25)15-3-4-18-19(11-15)29-10-2-9-28-18/h3-8,11,13,17,26H,2,9-10,12H2,1H3,(H,23,27)
InChIKeyBXONJHAUXZLVAF-UHFFFAOYSA-N
XLogP2.11
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 29202977
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(2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate
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N-(2-hydroxy-2-pyridin-4-ylethyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide (CID 71911696) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCC(O)c2ccncc2)c(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is BXONJHAUXZLVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-25-13-16(21(27)23-12-17(26)14-5-7-22-8-6-14)20(24-25)15-3-4-18-19(11-15)29-10-2-9-28-18/h3-8,11,13,17,26H,2,9-10,12H2,1H3,(H,23,27).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 71911696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).