3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid

C13H18N2O2 — CID 103005116

IUPAC3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCn1nccc1CCC1(C(=O)O)CC2CC2C1
InChIInChI=1S/C13H18N2O2/c1-15-11(3-5-14-15)2-4-13(12(16)17)7-9-6-10(9)8-13/h3,5,9-10H,2,4,6-8H2,1H3,(H,16,17)
InChIKeyPWWZGKDQMAFAQV-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.85
Rot. Bonds4

About 3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid

3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 103005116) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID103005116
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCn1nccc1CCC1(C(=O)O)CC2CC2C1
InChIInChI=1S/C13H18N2O2/c1-15-11(3-5-14-15)2-4-13(12(16)17)7-9-6-10(9)8-13/h3,5,9-10H,2,4,6-8H2,1H3,(H,16,17)
InChIKeyPWWZGKDQMAFAQV-UHFFFAOYSA-N
XLogP1.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-methylpyrazol-3-yl)ethyl]cyclopentane-1-carboxylic acid
CID 103005051
3-hydroxy-3-[2-(2-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxylic acid
CID 103006588
N-[[3-[2-(2-methylpyrazol-3-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]cyclopropanamine
CID 103014764
1-(3-bicyclo[3.1.0]hexanyl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024286
[2-[2-(2-methylpyrazol-3-yl)ethyl]-2-bicyclo[2.2.1]heptanyl]methanol
CID 103017855
1-[(2-methylpyrazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068464
1,3,3-trimethyl-2-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 103006613
3-[(2-methyltetrazol-5-yl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid
CID 107045169
3-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]cyclohexan-1-ol
CID 103005702
4-methyl-2-[2-(2-methylpyrazol-3-yl)ethyl]cyclohexane-1-carboxylic acid
CID 103019597
11-(2-methylpyrazol-3-yl)undecanoic acid
CID 10778184
2-methyl-4-(2-methylpyrazol-3-yl)butanoic acid
CID 103005024

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid (CID 103005116) is 3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid is Cn1nccc1CCC1(C(=O)O)CC2CC2C1.
What is the InChIKey of 3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is PWWZGKDQMAFAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15-11(3-5-14-15)2-4-13(12(16)17)7-9-6-10(9)8-13/h3,5,9-10H,2,4,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 103005116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).