2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid

C16H25ClN2O2 — CID 81013078

IUPAC2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCCc1nn(CC)c(CC2CCCCCC2C(=O)O)c1Cl
InChIInChI=1S/C16H25ClN2O2/c1-3-13-15(17)14(19(4-2)18-13)10-11-8-6-5-7-9-12(11)16(20)21/h11-12H,3-10H2,1-2H3,(H,20,21)
InChIKeyZKBQXWYHBDFHOL-UHFFFAOYSA-N
MW312.84 g/mol
LogP3.94
Rot. Bonds5

About 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid

2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 81013078) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID81013078
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCCc1nn(CC)c(CC2CCCCCC2C(=O)O)c1Cl
InChIInChI=1S/C16H25ClN2O2/c1-3-13-15(17)14(19(4-2)18-13)10-11-8-6-5-7-9-12(11)16(20)21/h11-12H,3-10H2,1-2H3,(H,20,21)
InChIKeyZKBQXWYHBDFHOL-UHFFFAOYSA-N
XLogP3.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid (CID 81013078) is 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid is CCc1nn(CC)c(CC2CCCCCC2C(=O)O)c1Cl.
What is the InChIKey of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is ZKBQXWYHBDFHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-3-13-15(17)14(19(4-2)18-13)10-11-8-6-5-7-9-12(11)16(20)21/h11-12H,3-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 312.84 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 81013078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).