12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde

C19H14N2O2 — CID 145206906

IUPAC12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde
SMILESO=Cc1ccc2c(c1)C1OC2c2ccc(Cn3cccn3)cc21
InChIInChI=1S/C19H14N2O2/c22-11-13-3-5-15-17(9-13)19-16-8-12(10-21-7-1-6-20-21)2-4-14(16)18(15)23-19/h1-9,11,18-19H,10H2
InChIKeyHOHUJCMBGBSOJU-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.27
Rot. Bonds3

About 12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde

12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde (PubChem CID 145206906) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde.

Molecular Properties

Compound Name12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde
PubChem CID145206906
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Name12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde
SMILESO=Cc1ccc2c(c1)C1OC2c2ccc(Cn3cccn3)cc21
InChIInChI=1S/C19H14N2O2/c22-11-13-3-5-15-17(9-13)19-16-8-12(10-21-7-1-6-20-21)2-4-14(16)18(15)23-19/h1-9,11,18-19H,10H2
InChIKeyHOHUJCMBGBSOJU-UHFFFAOYSA-N
XLogP3.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde with MolForge

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Related Compounds

(1S,8R)-12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid
CID 140757638
2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde
CID 123588781
trimethyl-[3-(pyrazol-1-ylmethyl)phenyl]silane
CID 141433506
3-(pyrazol-1-ylmethyl)phenol
CID 24745197
(3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98452653
pyrazolo[1,5-a]pyridine-5-carbaldehyde
CID 10986375
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763250
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763249
(4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine
CID 95729068
1-[(4-ethylphenyl)methyl]pyrazole
CID 63811734
[4-(pyrazol-1-ylmethyl)phenyl]methanol
CID 16640562
1-amino-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119744676

Frequently Asked Questions

What is the IUPAC name of 12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde?
The IUPAC name of 12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde (CID 145206906) is 12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde.
What is the SMILES notation for 12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde?
The canonical SMILES for 12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde is O=Cc1ccc2c(c1)C1OC2c2ccc(Cn3cccn3)cc21.
What is the InChIKey of 12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde?
The InChIKey is HOHUJCMBGBSOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2/c22-11-13-3-5-15-17(9-13)19-16-8-12(10-21-7-1-6-20-21)2-4-14(16)18(15)23-19/h1-9,11,18-19H,10H2.
What are the key properties of 12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde?
12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde has a molecular weight of 302.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde is sourced from PubChem (CID 145206906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).