bicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid

C20H18N2O3 — CID 134608055

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid
SMILESC=Cc1cn(COC)nc1-c1ccccc1C(=O)O.c1cc2cc-2c1
InChIInChI=1S/C14H14N2O3.C6H4/c1-3-10-8-16(9-19-2)15-13(10)11-6-4-5-7-12(11)14(17)18;1-2-5-4-6(5)3-1/h3-8H,1,9H2,2H3,(H,17,18);1-4H
InChIKeyBZYOOFQYLWKJDX-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.16
Rot. Bonds5

About bicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid

bicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid (PubChem CID 134608055) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid
PubChem CID134608055
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid
SMILESC=Cc1cn(COC)nc1-c1ccccc1C(=O)O.c1cc2cc-2c1
InChIInChI=1S/C14H14N2O3.C6H4/c1-3-10-8-16(9-19-2)15-13(10)11-6-4-5-7-12(11)14(17)18;1-2-5-4-6(5)3-1/h3-8H,1,9H2,2H3,(H,17,18);1-4H
InChIKeyBZYOOFQYLWKJDX-UHFFFAOYSA-N
XLogP4.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2566102
2-[1-[(2-Benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 67607274
5-[[4-(2-Carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid
CID 10716309
1-Methyl-5-(phenylmethyl)-1H-pyrazole-4-carboxylic acid
CID 14003900
1-benzyl-3-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid
CID 2463142
4-(1-methyl-1H-pyrazol-3-yl)benzoic acid
CID 24229466
US10617680, Example 155
CID 135355561
1-Methyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 13692441
1-methyl-4-phenyl-1H-pyrazole-5-carboxylic acid
CID 15032474
2-methyl-2H-indazole-4-carboxylic acid
CID 19083173
4-(1-methyl-1H-pyrazol-4-yl)benzoic acid
CID 22605452
3-(1-methyl-1H-pyrazol-4-yl)benzoic acid
CID 28949726

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid (CID 134608055) is bicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid is C=Cc1cn(COC)nc1-c1ccccc1C(=O)O.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
The InChIKey is BZYOOFQYLWKJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3.C6H4/c1-3-10-8-16(9-19-2)15-13(10)11-6-4-5-7-12(11)14(17)18;1-2-5-4-6(5)3-1/h3-8H,1,9H2,2H3,(H,17,18);1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
bicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid has a molecular weight of 334.38 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-[4-ethenyl-1-(methoxymethyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 134608055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).