(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

C19H14N2O3 — CID 140757638

IUPAC(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
SMILESO=C(O)c1ccc2c(c1)[C@H]1O[C@@H]2c2ccc(Cn3cccn3)cc21
InChIInChI=1S/C19H14N2O3/c22-19(23)12-3-5-14-16(9-12)18-15-8-11(10-21-7-1-6-20-21)2-4-13(15)17(14)24-18/h1-9,17-18H,10H2,(H,22,23)/t17-,18+/m1/s1
InChIKeyFKUIBVKQESXCCF-MSOLQXFVSA-N
MW318.33 g/mol
LogP3.15
Rot. Bonds3

About (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

(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 (PubChem CID 140757638) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140757638
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name(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
SMILESO=C(O)c1ccc2c(c1)[C@H]1O[C@@H]2c2ccc(Cn3cccn3)cc21
InChIInChI=1S/C19H14N2O3/c22-19(23)12-3-5-14-16(9-12)18-15-8-11(10-21-7-1-6-20-21)2-4-13(15)17(14)24-18/h1-9,17-18H,10H2,(H,22,23)/t17-,18+/m1/s1
InChIKeyFKUIBVKQESXCCF-MSOLQXFVSA-N
XLogP3.15
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid
CID 140757488
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
(1S,8R)-12-pyrazol-1-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid
CID 140757662
3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid
CID 142326100
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763249
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763250
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35762825
2-[cyclopropyl-[4-(pyrazol-1-ylmethyl)benzoyl]amino]acetic acid
CID 119194650
N-cyclopentyl-4-(pyrazol-1-ylmethyl)benzamide
CID 18136591
3-(pyrazol-1-ylmethyl)phenol
CID 24745197
1-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19483026
4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216021

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)c1ccc2c(c1)[C@H]1O[C@@H]2c2ccc(Cn3cccn3)cc21.
What is the InChIKey of (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?
The InChIKey is FKUIBVKQESXCCF-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H14N2O3/c22-19(23)12-3-5-14-16(9-12)18-15-8-11(10-21-7-1-6-20-21)2-4-13(15)17(14)24-18/h1-9,17-18H,10H2,(H,22,23)/t17-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 318.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140757638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).