2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C15H18F3N5O3 — CID 154887447

IUPAC2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NCCNc2cccnc2)n(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N5O.C2HF3O2/c1-10-8-12(18(2)17-10)13(19)16-7-6-15-11-4-3-5-14-9-11;3-2(4,5)1(6)7/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,19);(H,6,7)
InChIKeyJDRWYFPDEKYTEU-UHFFFAOYSA-N
MW373.34 g/mol
LogP1.60
Rot. Bonds5

About 2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154887447) has the molecular formula C15H18F3N5O3 and a molecular weight of 373.34 g/mol. Its IUPAC name is 2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154887447
Molecular FormulaC15H18F3N5O3
Molecular Weight373.34 g/mol
Exact Mass373.14
IUPAC Name2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NCCNc2cccnc2)n(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N5O.C2HF3O2/c1-10-8-12(18(2)17-10)13(19)16-7-6-15-11-4-3-5-14-9-11;3-2(4,5)1(6)7/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,19);(H,6,7)
InChIKeyJDRWYFPDEKYTEU-UHFFFAOYSA-N
XLogP1.60
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 154887447) is 2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)NCCNc2cccnc2)n(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JDRWYFPDEKYTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O.C2HF3O2/c1-10-8-12(18(2)17-10)13(19)16-7-6-15-11-4-3-5-14-9-11;3-2(4,5)1(6)7/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,19);(H,6,7).
What are the key properties of 2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 373.34 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).