[(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate

C12H12ClN3O2 — CID 96995931

IUPAC[(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate
SMILESC[C@@H](Cn1cccn1)OC(=O)c1ccncc1Cl
InChIInChI=1S/C12H12ClN3O2/c1-9(8-16-6-2-4-15-16)18-12(17)10-3-5-14-7-11(10)13/h2-7,9H,8H2,1H3/t9-/m0/s1
InChIKeyNLADDKYWYWXPGW-VIFPVBQESA-N
MW265.70 g/mol
LogP2.18
Rot. Bonds4

About [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate

[(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate (PubChem CID 96995931) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate
PubChem CID96995931
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name[(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate
SMILESC[C@@H](Cn1cccn1)OC(=O)c1ccncc1Cl
InChIInChI=1S/C12H12ClN3O2/c1-9(8-16-6-2-4-15-16)18-12(17)10-3-5-14-7-11(10)13/h2-7,9H,8H2,1H3/t9-/m0/s1
InChIKeyNLADDKYWYWXPGW-VIFPVBQESA-N
XLogP2.18
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate?
The IUPAC name of [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate (CID 96995931) is [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate.
What is the SMILES notation for [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate?
The canonical SMILES for [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate is C[C@@H](Cn1cccn1)OC(=O)c1ccncc1Cl.
What is the InChIKey of [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate?
The InChIKey is NLADDKYWYWXPGW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-9(8-16-6-2-4-15-16)18-12(17)10-3-5-14-7-11(10)13/h2-7,9H,8H2,1H3/t9-/m0/s1.
What are the key properties of [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate?
[(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-chloropyridine-4-carboxylate is sourced from PubChem (CID 96995931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).