methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

C19H20N6O3 — CID 74224833

IUPACmethyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1cnn(Cn2nnc3ccccc32)c1
InChIInChI=1S/C19H20N6O3/c1-28-19(27)15-7-3-2-6-14(15)18(26)21-13-10-20-24(11-13)12-25-17-9-5-4-8-16(17)22-23-25/h2-5,8-11,14-15H,6-7,12H2,1H3,(H,21,26)/t14-,15+/m1/s1
InChIKeyJDNARQQYAQHRNZ-CABCVRRESA-N
MW380.41 g/mol
LogP1.83
Rot. Bonds5

About methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 74224833) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID74224833
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Namemethyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1cnn(Cn2nnc3ccccc32)c1
InChIInChI=1S/C19H20N6O3/c1-28-19(27)15-7-3-2-6-14(15)18(26)21-13-10-20-24(11-13)12-25-17-9-5-4-8-16(17)22-23-25/h2-5,8-11,14-15H,6-7,12H2,1H3,(H,21,26)/t14-,15+/m1/s1
InChIKeyJDNARQQYAQHRNZ-CABCVRRESA-N
XLogP1.83
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 74224833) is methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1cnn(Cn2nnc3ccccc32)c1.
What is the InChIKey of methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is JDNARQQYAQHRNZ-CABCVRRESA-N. The full InChI is InChI=1S/C19H20N6O3/c1-28-19(27)15-7-3-2-6-14(15)18(26)21-13-10-20-24(11-13)12-25-17-9-5-4-8-16(17)22-23-25/h2-5,8-11,14-15H,6-7,12H2,1H3,(H,21,26)/t14-,15+/m1/s1.
What are the key properties of methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 380.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 74224833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).