N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

C16H17N3O4 — CID 71810180

IUPACN-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cnn(C2CCOCC2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17N3O4/c20-16(11-1-2-14-15(7-11)23-10-22-14)18-12-8-17-19(9-12)13-3-5-21-6-4-13/h1-2,7-9,13H,3-6,10H2,(H,18,20)
InChIKeyXIPAAQWEMOISMO-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.22
Rot. Bonds3

About N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 71810180) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID71810180
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cnn(C2CCOCC2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17N3O4/c20-16(11-1-2-14-15(7-11)23-10-22-14)18-12-8-17-19(9-12)13-3-5-21-6-4-13/h1-2,7-9,13H,3-6,10H2,(H,18,20)
InChIKeyXIPAAQWEMOISMO-UHFFFAOYSA-N
XLogP2.22
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(oxan-4-yl)pyrazol-4-yl]thiophene-3-carboxamide
CID 71810228
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 129354398
2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697282
3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
CID 90597650
3-methyl-N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]benzamide
CID 97428025
N-[1-(oxan-4-yl)pyrazol-4-yl]thiophene-2-carboxamide
CID 71810204
6-oxo-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-1H-pyridine-3-carboxamide
CID 97427968
N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-pyrrol-1-ylbenzamide
CID 97427952
N-[1-(oxan-4-yl)pyrazol-4-yl]cyclopentanecarboxamide
CID 71810169
1-cyclopentyl-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597838
N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide
CID 146119231
N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 19397856

Frequently Asked Questions

What is the IUPAC name of N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (CID 71810180) is N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cnn(C2CCOCC2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XIPAAQWEMOISMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-16(11-1-2-14-15(7-11)23-10-22-14)18-12-8-17-19(9-12)13-3-5-21-6-4-13/h1-2,7-9,13H,3-6,10H2,(H,18,20).
What are the key properties of N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 315.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 71810180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).