1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile

C17H18N4O — CID 126900669

IUPAC1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CN(CC3OCCc4ccccc43)C2)c1
InChIInChI=1S/C17H18N4O/c18-7-13-8-19-21(9-13)15-10-20(11-15)12-17-16-4-2-1-3-14(16)5-6-22-17/h1-4,8-9,15,17H,5-6,10-12H2
InChIKeyYERIQWZUOHPVMA-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.93
Rot. Bonds3

About 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile

1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile (PubChem CID 126900669) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
PubChem CID126900669
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CN(CC3OCCc4ccccc43)C2)c1
InChIInChI=1S/C17H18N4O/c18-7-13-8-19-21(9-13)15-10-20(11-15)12-17-16-4-2-1-3-14(16)5-6-22-17/h1-4,8-9,15,17H,5-6,10-12H2
InChIKeyYERIQWZUOHPVMA-UHFFFAOYSA-N
XLogP1.93
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole
CID 121183845
1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900794
1-[1-(pyrimidin-2-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900704
(3S)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-amine
CID 115302560
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylpiperidin-4-ol
CID 114502722
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpiperidin-4-ol
CID 114511190
1-[1-(1,2,4-oxadiazol-5-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900714
2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol
CID 115648056
3-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidine
CID 80679410
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane
CID 64857061
1-[1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900756
1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazol-4-yl]-N-methylmethanamine
CID 106718319

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile (CID 126900669) is 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile is N#Cc1cnn(C2CN(CC3OCCc4ccccc43)C2)c1.
What is the InChIKey of 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile?
The InChIKey is YERIQWZUOHPVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c18-7-13-8-19-21(9-13)15-10-20(11-15)12-17-16-4-2-1-3-14(16)5-6-22-17/h1-4,8-9,15,17H,5-6,10-12H2.
What are the key properties of 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile?
1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile has a molecular weight of 294.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 126900669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).