(1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C25H27N3O2 — CID 146046131

IUPAC(1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C25H27N3O2/c1-2-25(17-29)16-20-13-14-23(25)27(20)24(30)22-15-21(18-9-5-3-6-10-18)26-28(22)19-11-7-4-8-12-19/h3-12,15,20,23,29H,2,13-14,16-17H2,1H3/t20-,23+,25-/m0/s1
InChIKeyCDKALSIAZMLJAI-ZWSUVBHBSA-N
MW401.51 g/mol
LogP4.30
Rot. Bonds5

About (1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 146046131) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID146046131
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C25H27N3O2/c1-2-25(17-29)16-20-13-14-23(25)27(20)24(30)22-15-21(18-9-5-3-6-10-18)26-28(22)19-11-7-4-8-12-19/h3-12,15,20,23,29H,2,13-14,16-17H2,1H3/t20-,23+,25-/m0/s1
InChIKeyCDKALSIAZMLJAI-ZWSUVBHBSA-N
XLogP4.30
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 146046131) is (1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of (1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is CDKALSIAZMLJAI-ZWSUVBHBSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-2-25(17-29)16-20-13-14-23(25)27(20)24(30)22-15-21(18-9-5-3-6-10-18)26-28(22)19-11-7-4-8-12-19/h3-12,15,20,23,29H,2,13-14,16-17H2,1H3/t20-,23+,25-/m0/s1.
What are the key properties of (1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 401.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenylpyrazol-5-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 146046131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).