N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C20H22N6O3 — CID 3762112

IUPACN-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cnn(Cn4nnc5ccccc54)c3)(OC1=O)C2(C)C
InChIInChI=1S/C20H22N6O3/c1-18(2)19(3)8-9-20(18,29-17(19)28)16(27)22-13-10-21-25(11-13)12-26-15-7-5-4-6-14(15)23-24-26/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,27)
InChIKeyQBKRGUBRCNODQL-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.19
Rot. Bonds4

About N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 3762112) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID3762112
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC NameN-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cnn(Cn4nnc5ccccc54)c3)(OC1=O)C2(C)C
InChIInChI=1S/C20H22N6O3/c1-18(2)19(3)8-9-20(18,29-17(19)28)16(27)22-13-10-21-25(11-13)12-26-15-7-5-4-6-14(15)23-24-26/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,27)
InChIKeyQBKRGUBRCNODQL-UHFFFAOYSA-N
XLogP2.19
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 3762112) is N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3cnn(Cn4nnc5ccccc54)c3)(OC1=O)C2(C)C.
What is the InChIKey of N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is QBKRGUBRCNODQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-18(2)19(3)8-9-20(18,29-17(19)28)16(27)22-13-10-21-25(11-13)12-26-15-7-5-4-6-14(15)23-24-26/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,27).
What are the key properties of N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 3762112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).