N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H15N3O3 — CID 25093233

IUPACN-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccccc2O1
InChIInChI=1S/C18H15N3O3/c22-18(17-11-23-15-3-1-2-4-16(15)24-17)21-14-7-5-12(6-8-14)13-9-19-20-10-13/h1-10,17H,11H2,(H,19,20)(H,21,22)
InChIKeyMCQBNMPALTYSES-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.86
Rot. Bonds3

About N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 25093233) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID25093233
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC NameN-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccccc2O1
InChIInChI=1S/C18H15N3O3/c22-18(17-11-23-15-3-1-2-4-16(15)24-17)21-14-7-5-12(6-8-14)13-9-19-20-10-13/h1-10,17H,11H2,(H,19,20)(H,21,22)
InChIKeyMCQBNMPALTYSES-UHFFFAOYSA-N
XLogP2.86
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 25093233) is N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccccc2O1.
What is the InChIKey of N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MCQBNMPALTYSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-18(17-11-23-15-3-1-2-4-16(15)24-17)21-14-7-5-12(6-8-14)13-9-19-20-10-13/h1-10,17H,11H2,(H,19,20)(H,21,22).
What are the key properties of N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 321.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 25093233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).