(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

C18H12N2O3 — CID 140757662

IUPAC(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
SMILESO=C(O)c1ccc2c(c1)[C@@H]1O[C@H]2c2ccc(-n3cccn3)cc21
InChIInChI=1S/C18H12N2O3/c21-18(22)10-2-4-12-14(8-10)17-15-9-11(20-7-1-6-19-20)3-5-13(15)16(12)23-17/h1-9,16-17H,(H,21,22)/t16-,17+/m1/s1
InChIKeyMQMIGXKTVGRJEJ-SJORKVTESA-N
MW304.31 g/mol
LogP3.09
Rot. Bonds2

About (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

(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 (PubChem CID 140757662) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140757662
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name(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
SMILESO=C(O)c1ccc2c(c1)[C@@H]1O[C@H]2c2ccc(-n3cccn3)cc21
InChIInChI=1S/C18H12N2O3/c21-18(22)10-2-4-12-14(8-10)17-15-9-11(20-7-1-6-19-20)3-5-13(15)16(12)23-17/h1-9,16-17H,(H,21,22)/t16-,17+/m1/s1
InChIKeyMQMIGXKTVGRJEJ-SJORKVTESA-N
XLogP3.09
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 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
4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 56888182
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
4-pyrazol-1-ylbenzoate
CID 5158283
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide
CID 155912648
4-oxo-7-pyrazol-1-ylchromene-2-carboxylic acid
CID 126484769
3-hydroxy-7-pyrazol-1-ylnaphthalene-2-carboxylic acid
CID 121473603
3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid
CID 10778142
(3-hydroxyazetidin-1-yl)-(4-pyrazol-1-ylphenyl)methanone
CID 55176659
(3R)-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 129350524
1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 126768644
1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63005917

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)c1ccc2c(c1)[C@@H]1O[C@H]2c2ccc(-n3cccn3)cc21.
What is the InChIKey of (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?
The InChIKey is MQMIGXKTVGRJEJ-SJORKVTESA-N. The full InChI is InChI=1S/C18H12N2O3/c21-18(22)10-2-4-12-14(8-10)17-15-9-11(20-7-1-6-19-20)3-5-13(15)16(12)23-17/h1-9,16-17H,(H,21,22)/t16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 304.31 g/mol, XLogP of 3.09, 2 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-yl-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 140757662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).