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

C12H17ClN2O2 — CID 81007966

IUPAC2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCc1nn(C)c(CC2CCCC2C(=O)O)c1Cl
InChIInChI=1S/C12H17ClN2O2/c1-7-11(13)10(15(2)14-7)6-8-4-3-5-9(8)12(16)17/h8-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyKLCBWIWVBKMDQQ-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.43
Rot. Bonds3

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

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 81007966) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID81007966
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCc1nn(C)c(CC2CCCC2C(=O)O)c1Cl
InChIInChI=1S/C12H17ClN2O2/c1-7-11(13)10(15(2)14-7)6-8-4-3-5-9(8)12(16)17/h8-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyKLCBWIWVBKMDQQ-UHFFFAOYSA-N
XLogP2.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.43
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-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid (CID 81007966) is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid is Cc1nn(C)c(CC2CCCC2C(=O)O)c1Cl.
What is the InChIKey of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is KLCBWIWVBKMDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-7-11(13)10(15(2)14-7)6-8-4-3-5-9(8)12(16)17/h8-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid?
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 256.73 g/mol, XLogP of 2.43, 3 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-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 81007966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).