1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide

C13H20N6O — CID 47288138

IUPAC1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide
SMILESCCn1cnnc1CNC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C13H20N6O/c1-5-18-9-15-17-11(18)7-14-12(20)10-6-16-19(8-10)13(2,3)4/h6,8-9H,5,7H2,1-4H3,(H,14,20)
InChIKeyMESVSARXATZDKI-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.18
Rot. Bonds4

About 1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide

1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide (PubChem CID 47288138) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide
PubChem CID47288138
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide
SMILESCCn1cnnc1CNC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C13H20N6O/c1-5-18-9-15-17-11(18)7-14-12(20)10-6-16-19(8-10)13(2,3)4/h6,8-9H,5,7H2,1-4H3,(H,14,20)
InChIKeyMESVSARXATZDKI-UHFFFAOYSA-N
XLogP1.18
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide (CID 47288138) is 1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide is CCn1cnnc1CNC(=O)c1cnn(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is MESVSARXATZDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-5-18-9-15-17-11(18)7-14-12(20)10-6-16-19(8-10)13(2,3)4/h6,8-9H,5,7H2,1-4H3,(H,14,20).
What are the key properties of 1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide?
1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 47288138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).