N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C13H12Cl2F3N5O — CID 87020440

IUPACN-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCNc2ncc(Cl)cc2Cl)c(C(F)(F)F)n1
InChIInChI=1S/C13H12Cl2F3N5O/c1-23-6-8(10(22-23)13(16,17)18)12(24)20-3-2-19-11-9(15)4-7(14)5-21-11/h4-6H,2-3H2,1H3,(H,19,21)(H,20,24)
InChIKeyQLHVZCNZKMWDKH-UHFFFAOYSA-N
MW382.17 g/mol
LogP2.98
Rot. Bonds5

About N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 87020440) has the molecular formula C13H12Cl2F3N5O and a molecular weight of 382.17 g/mol. Its IUPAC name is N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID87020440
Molecular FormulaC13H12Cl2F3N5O
Molecular Weight382.17 g/mol
Exact Mass381.04
IUPAC NameN-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCNc2ncc(Cl)cc2Cl)c(C(F)(F)F)n1
InChIInChI=1S/C13H12Cl2F3N5O/c1-23-6-8(10(22-23)13(16,17)18)12(24)20-3-2-19-11-9(15)4-7(14)5-21-11/h4-6H,2-3H2,1H3,(H,19,21)(H,20,24)
InChIKeyQLHVZCNZKMWDKH-UHFFFAOYSA-N
XLogP2.98
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 87020440) is N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)NCCNc2ncc(Cl)cc2Cl)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QLHVZCNZKMWDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F3N5O/c1-23-6-8(10(22-23)13(16,17)18)12(24)20-3-2-19-11-9(15)4-7(14)5-21-11/h4-6H,2-3H2,1H3,(H,19,21)(H,20,24).
What are the key properties of N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 382.17 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87020440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).