N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

C17H19N3O4 — CID 129354398

IUPACN-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cnn(C[C@@H]2CCCCO2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O4/c21-17(12-4-5-15-16(7-12)24-11-23-15)19-13-8-18-20(9-13)10-14-3-1-2-6-22-14/h4-5,7-9,14H,1-3,6,10-11H2,(H,19,21)/t14-/m0/s1
InChIKeyJIBYLDQYSPQQPN-AWEZNQCLSA-N
MW329.36 g/mol
LogP2.43
Rot. Bonds4

About N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 129354398) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID129354398
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cnn(C[C@@H]2CCCCO2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O4/c21-17(12-4-5-15-16(7-12)24-11-23-15)19-13-8-18-20(9-13)10-14-3-1-2-6-22-14/h4-5,7-9,14H,1-3,6,10-11H2,(H,19,21)/t14-/m0/s1
InChIKeyJIBYLDQYSPQQPN-AWEZNQCLSA-N
XLogP2.43
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea
CID 121145357
4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145185
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide
CID 129354391
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]naphthalene-2-carboxamide
CID 165126942
3-(dimethylamino)-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide
CID 129356187
4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145194
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]indolizine-2-carboxamide
CID 129355829
N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
CID 129356006
2,5-dimethyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]furan-3-carboxamide
CID 119099745
3,4,5-trimethoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145179
3-fluoro-4-methoxy-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 86999899
2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide
CID 129354375

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (CID 129354398) is N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cnn(C[C@@H]2CCCCO2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JIBYLDQYSPQQPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-17(12-4-5-15-16(7-12)24-11-23-15)19-13-8-18-20(9-13)10-14-3-1-2-6-22-14/h4-5,7-9,14H,1-3,6,10-11H2,(H,19,21)/t14-/m0/s1.
What are the key properties of N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 129354398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).