methyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate

C16H18N4O3 — CID 71847361

IUPACmethyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC2CCc3[nH]ncc3C2)cc1
InChIInChI=1S/C16H18N4O3/c1-23-15(21)10-2-4-12(5-3-10)18-16(22)19-13-6-7-14-11(8-13)9-17-20-14/h2-5,9,13H,6-8H2,1H3,(H,17,20)(H2,18,19,22)
InChIKeyGQIHPRLSMNHJGX-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.88
Rot. Bonds3

About methyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate

methyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate (PubChem CID 71847361) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate
PubChem CID71847361
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Namemethyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC2CCc3[nH]ncc3C2)cc1
InChIInChI=1S/C16H18N4O3/c1-23-15(21)10-2-4-12(5-3-10)18-16(22)19-13-6-7-14-11(8-13)9-17-20-14/h2-5,9,13H,6-8H2,1H3,(H,17,20)(H2,18,19,22)
InChIKeyGQIHPRLSMNHJGX-UHFFFAOYSA-N
XLogP1.88
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate?
The IUPAC name of methyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate (CID 71847361) is methyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate?
The canonical SMILES for methyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate is COC(=O)c1ccc(NC(=O)NC2CCc3[nH]ncc3C2)cc1.
What is the InChIKey of methyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate?
The InChIKey is GQIHPRLSMNHJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-23-15(21)10-2-4-12(5-3-10)18-16(22)19-13-6-7-14-11(8-13)9-17-20-14/h2-5,9,13H,6-8H2,1H3,(H,17,20)(H2,18,19,22).
What are the key properties of methyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate?
methyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate has a molecular weight of 314.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate is sourced from PubChem (CID 71847361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).