N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide

C14H20N6O2 — CID 91922604

IUPACN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide
SMILESCOCc1nnc2n1CCC(NC(=O)c1cnn(C)c1)CC2
InChIInChI=1S/C14H20N6O2/c1-19-8-10(7-15-19)14(21)16-11-3-4-12-17-18-13(9-22-2)20(12)6-5-11/h7-8,11H,3-6,9H2,1-2H3,(H,16,21)
InChIKeyQNBQKJSMTSWGDJ-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.29
Rot. Bonds4

About N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide

N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 91922604) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide
PubChem CID91922604
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC NameN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide
SMILESCOCc1nnc2n1CCC(NC(=O)c1cnn(C)c1)CC2
InChIInChI=1S/C14H20N6O2/c1-19-8-10(7-15-19)14(21)16-11-3-4-12-17-18-13(9-22-2)20(12)6-5-11/h7-8,11H,3-6,9H2,1-2H3,(H,16,21)
InChIKeyQNBQKJSMTSWGDJ-UHFFFAOYSA-N
XLogP0.29
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide (CID 91922604) is N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide is COCc1nnc2n1CCC(NC(=O)c1cnn(C)c1)CC2.
What is the InChIKey of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is QNBQKJSMTSWGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2/c1-19-8-10(7-15-19)14(21)16-11-3-4-12-17-18-13(9-22-2)20(12)6-5-11/h7-8,11H,3-6,9H2,1-2H3,(H,16,21).
What are the key properties of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide?
N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 304.35 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 91922604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).