5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

C14H16F3N5O — CID 67959049

IUPAC5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCNc2cccnc2)cnn1CC(F)(F)F
InChIInChI=1S/C14H16F3N5O/c1-10-12(8-21-22(10)9-14(15,16)17)13(23)20-6-5-19-11-3-2-4-18-7-11/h2-4,7-8,19H,5-6,9H2,1H3,(H,20,23)
InChIKeySYDOXXVFTCHTQC-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.99
Rot. Bonds6

About 5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 67959049) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID67959049
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCNc2cccnc2)cnn1CC(F)(F)F
InChIInChI=1S/C14H16F3N5O/c1-10-12(8-21-22(10)9-14(15,16)17)13(23)20-6-5-19-11-3-2-4-18-7-11/h2-4,7-8,19H,5-6,9H2,1H3,(H,20,23)
InChIKeySYDOXXVFTCHTQC-UHFFFAOYSA-N
XLogP1.99
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.99
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 5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 67959049) is 5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is Cc1c(C(=O)NCCNc2cccnc2)cnn1CC(F)(F)F.
What is the InChIKey of 5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is SYDOXXVFTCHTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-10-12(8-21-22(10)9-14(15,16)17)13(23)20-6-5-19-11-3-2-4-18-7-11/h2-4,7-8,19H,5-6,9H2,1H3,(H,20,23).
What are the key properties of 5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 327.31 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 67959049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).