1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide

C16H20N8O — CID 91781383

IUPAC1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CC(c3nnc(Cn4cccn4)n3C)C2)cn1
InChIInChI=1S/C16H20N8O/c1-22-9-12(8-18-22)16(25)19-13-6-11(7-13)15-21-20-14(23(15)2)10-24-5-3-4-17-24/h3-5,8-9,11,13H,6-7,10H2,1-2H3,(H,19,25)
InChIKeyGOQNAWLYUNOTRE-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.47
Rot. Bonds5

About 1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide

1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide (PubChem CID 91781383) has the molecular formula C16H20N8O and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide
PubChem CID91781383
Molecular FormulaC16H20N8O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CC(c3nnc(Cn4cccn4)n3C)C2)cn1
InChIInChI=1S/C16H20N8O/c1-22-9-12(8-18-22)16(25)19-13-6-11(7-13)15-21-20-14(23(15)2)10-24-5-3-4-17-24/h3-5,8-9,11,13H,6-7,10H2,1-2H3,(H,19,25)
InChIKeyGOQNAWLYUNOTRE-UHFFFAOYSA-N
XLogP0.47
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide (CID 91781383) is 1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide is Cn1cc(C(=O)NC2CC(c3nnc(Cn4cccn4)n3C)C2)cn1.
What is the InChIKey of 1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide?
The InChIKey is GOQNAWLYUNOTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O/c1-22-9-12(8-18-22)16(25)19-13-6-11(7-13)15-21-20-14(23(15)2)10-24-5-3-4-17-24/h3-5,8-9,11,13H,6-7,10H2,1-2H3,(H,19,25).
What are the key properties of 1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide?
1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide has a molecular weight of 340.39 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrazole-4-carboxamide is sourced from PubChem (CID 91781383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).