3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

C18H20ClN3O2 — CID 136573215

IUPAC3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESO=C(O)C1C2CCN(Cc3cnn(Cc4ccccc4Cl)c3)CC21
InChIInChI=1S/C18H20ClN3O2/c19-16-4-2-1-3-13(16)10-22-9-12(7-20-22)8-21-6-5-14-15(11-21)17(14)18(23)24/h1-4,7,9,14-15,17H,5-6,8,10-11H2,(H,23,24)
InChIKeyOVEOHOPHYBXBSQ-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.74
Rot. Bonds5

About 3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 136573215) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID136573215
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESO=C(O)C1C2CCN(Cc3cnn(Cc4ccccc4Cl)c3)CC21
InChIInChI=1S/C18H20ClN3O2/c19-16-4-2-1-3-13(16)10-22-9-12(7-20-22)8-21-6-5-14-15(11-21)17(14)18(23)24/h1-4,7,9,14-15,17H,5-6,8,10-11H2,(H,23,24)
InChIKeyOVEOHOPHYBXBSQ-UHFFFAOYSA-N
XLogP2.74
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid with MolForge

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Related Compounds

2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
CID 68655091
3-[[1-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]methyl]pyridine
CID 75451916
4-(chloromethyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 62730927
1-[(2-chlorophenyl)methyl]-N'-(cyclopropanecarbonyl)pyrazole-4-carbohydrazide
CID 25393908
4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119240052
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55901774
N-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 60699444
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 16613492
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 55460804
N-benzyl-2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 30458634
1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125500
1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34450094

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 136573215) is 3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for 3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for 3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is O=C(O)C1C2CCN(Cc3cnn(Cc4ccccc4Cl)c3)CC21.
What is the InChIKey of 3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is OVEOHOPHYBXBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-16-4-2-1-3-13(16)10-22-9-12(7-20-22)8-21-6-5-14-15(11-21)17(14)18(23)24/h1-4,7,9,14-15,17H,5-6,8,10-11H2,(H,23,24).
What are the key properties of 3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 345.83 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 136573215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).