KAJGEKLGRMSPKS-UHFFFAOYSA-N

C13H18F3N3O2 — CID 139533720

IUPACethyl 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCN2CCCC2)nc1C(F)(F)F
InChIInChI=1S/C13H18F3N3O2/c1-2-21-12(20)10-9-19(17-11(10)13(14,15)16)8-7-18-5-3-4-6-18/h9H,2-8H2,1H3
InChIKeyKAJGEKLGRMSPKS-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.17
Rot. Bonds5

About KAJGEKLGRMSPKS-UHFFFAOYSA-N

KAJGEKLGRMSPKS-UHFFFAOYSA-N (PubChem CID 139533720) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is ethyl 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound NameKAJGEKLGRMSPKS-UHFFFAOYSA-N
PubChem CID139533720
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Nameethyl 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCN2CCCC2)nc1C(F)(F)F
InChIInChI=1S/C13H18F3N3O2/c1-2-21-12(20)10-9-19(17-11(10)13(14,15)16)8-7-18-5-3-4-6-18/h9H,2-8H2,1H3
InChIKeyKAJGEKLGRMSPKS-UHFFFAOYSA-N
XLogP2.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze KAJGEKLGRMSPKS-UHFFFAOYSA-N 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 KAJGEKLGRMSPKS-UHFFFAOYSA-N?
The IUPAC name of KAJGEKLGRMSPKS-UHFFFAOYSA-N (CID 139533720) is ethyl 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for KAJGEKLGRMSPKS-UHFFFAOYSA-N?
The canonical SMILES for KAJGEKLGRMSPKS-UHFFFAOYSA-N is CCOC(=O)c1cn(CCN2CCCC2)nc1C(F)(F)F.
What is the InChIKey of KAJGEKLGRMSPKS-UHFFFAOYSA-N?
The InChIKey is KAJGEKLGRMSPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-2-21-12(20)10-9-19(17-11(10)13(14,15)16)8-7-18-5-3-4-6-18/h9H,2-8H2,1H3.
What are the key properties of KAJGEKLGRMSPKS-UHFFFAOYSA-N?
KAJGEKLGRMSPKS-UHFFFAOYSA-N has a molecular weight of 305.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for KAJGEKLGRMSPKS-UHFFFAOYSA-N is sourced from PubChem (CID 139533720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).