N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C18H16N4O3 — CID 52817236

IUPACN-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccn(Cc2ccccn2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N4O3/c23-18(13-4-5-15-16(11-13)25-10-9-24-15)20-17-6-8-22(21-17)12-14-3-1-2-7-19-14/h1-8,11H,9-10,12H2,(H,20,21,23)
InChIKeyXKGZFOYWYIFIKV-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.35
Rot. Bonds4

About N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 52817236) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID52817236
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccn(Cc2ccccn2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N4O3/c23-18(13-4-5-15-16(11-13)25-10-9-24-15)20-17-6-8-22(21-17)12-14-3-1-2-7-19-14/h1-8,11H,9-10,12H2,(H,20,21,23)
InChIKeyXKGZFOYWYIFIKV-UHFFFAOYSA-N
XLogP2.35
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]benzamide
CID 51101562
N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-4-pyrrol-1-ylbenzamide
CID 51101543
N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 51101500
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 51101568
(3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94811681
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 19407437
N-[6-(pyridin-2-ylmethylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113042002
(5S)-5-phenyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95273803
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylamino)pyridine-4-carboxamide
CID 109171786
6-chloro-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]quinoline-8-carboxamide
CID 47089636
4-methoxy-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]thiophene-2-carboxamide
CID 161037055
2,2-dichloro-1-methyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 71881007

Frequently Asked Questions

What is the IUPAC name of N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 52817236) is N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccn(Cc2ccccn2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is XKGZFOYWYIFIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18(13-4-5-15-16(11-13)25-10-9-24-15)20-17-6-8-22(21-17)12-14-3-1-2-7-19-14/h1-8,11H,9-10,12H2,(H,20,21,23).
What are the key properties of N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 52817236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).