3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C12H14ClN3O3 — CID 167782852

IUPAC3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCCn1cc(Cl)c(NC(=O)C23CC(C(=O)O)(C2)C3)n1
InChIInChI=1S/C12H14ClN3O3/c1-2-16-3-7(13)8(15-16)14-9(17)11-4-12(5-11,6-11)10(18)19/h3H,2,4-6H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyRQCGHOWDKUMLRV-UHFFFAOYSA-N
MW283.72 g/mol
LogP1.75
Rot. Bonds4

About 3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 167782852) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is 3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID167782852
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Name3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCCn1cc(Cl)c(NC(=O)C23CC(C(=O)O)(C2)C3)n1
InChIInChI=1S/C12H14ClN3O3/c1-2-16-3-7(13)8(15-16)14-9(17)11-4-12(5-11,6-11)10(18)19/h3H,2,4-6H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyRQCGHOWDKUMLRV-UHFFFAOYSA-N
XLogP1.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 167782852) is 3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid is CCn1cc(Cl)c(NC(=O)C23CC(C(=O)O)(C2)C3)n1.
What is the InChIKey of 3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is RQCGHOWDKUMLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-2-16-3-7(13)8(15-16)14-9(17)11-4-12(5-11,6-11)10(18)19/h3H,2,4-6H2,1H3,(H,18,19)(H,14,15,17).
What are the key properties of 3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 283.72 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 167782852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).