[6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate

C18H18N8O3 — CID 175266698

IUPAC[6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate
SMILESCCn1nc(C)cc1-c1nc(-c2cc(C(N)=O)cc3c2cnn3OC(C)=O)n[nH]1
InChIInChI=1S/C18H18N8O3/c1-4-25-15(5-9(2)24-25)18-21-17(22-23-18)12-6-11(16(19)28)7-14-13(12)8-20-26(14)29-10(3)27/h5-8H,4H2,1-3H3,(H2,19,28)(H,21,22,23)
InChIKeyHXILEMOROFPWBA-UHFFFAOYSA-N
MW394.40 g/mol
LogP1.09
Rot. Bonds5

About [6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate

[6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate (PubChem CID 175266698) has the molecular formula C18H18N8O3 and a molecular weight of 394.40 g/mol. Its IUPAC name is [6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate.

Molecular Properties

Compound Name[6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate
PubChem CID175266698
Molecular FormulaC18H18N8O3
Molecular Weight394.40 g/mol
Exact Mass394.15
IUPAC Name[6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate
SMILESCCn1nc(C)cc1-c1nc(-c2cc(C(N)=O)cc3c2cnn3OC(C)=O)n[nH]1
InChIInChI=1S/C18H18N8O3/c1-4-25-15(5-9(2)24-25)18-21-17(22-23-18)12-6-11(16(19)28)7-14-13(12)8-20-26(14)29-10(3)27/h5-8H,4H2,1-3H3,(H2,19,28)(H,21,22,23)
InChIKeyHXILEMOROFPWBA-UHFFFAOYSA-N
XLogP1.09
TPSA146.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate?
The IUPAC name of [6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate (CID 175266698) is [6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate.
What is the SMILES notation for [6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate?
The canonical SMILES for [6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate is CCn1nc(C)cc1-c1nc(-c2cc(C(N)=O)cc3c2cnn3OC(C)=O)n[nH]1.
What is the InChIKey of [6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate?
The InChIKey is HXILEMOROFPWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O3/c1-4-25-15(5-9(2)24-25)18-21-17(22-23-18)12-6-11(16(19)28)7-14-13(12)8-20-26(14)29-10(3)27/h5-8H,4H2,1-3H3,(H2,19,28)(H,21,22,23).
What are the key properties of [6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate?
[6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate has a molecular weight of 394.40 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-carbamoyl-4-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]indazol-1-yl] acetate is sourced from PubChem (CID 175266698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).