(1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C21H25N3O3 — CID 146045990

IUPAC(1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1ccc(-c2cc(C(=O)N3[C@H]4CC[C@@H]3[C@](CC)(C(=O)O)C4)[nH]n2)cc1
InChIInChI=1S/C21H25N3O3/c1-3-13-5-7-14(8-6-13)16-11-17(23-22-16)19(25)24-15-9-10-18(24)21(4-2,12-15)20(26)27/h5-8,11,15,18H,3-4,9-10,12H2,1-2H3,(H,22,23)(H,26,27)/t15-,18+,21+/m0/s1
InChIKeyCAGIAAWSPJEZCX-RRMPHLOHSA-N
MW367.45 g/mol
LogP3.50
Rot. Bonds5

About (1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146045990) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146045990
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1ccc(-c2cc(C(=O)N3[C@H]4CC[C@@H]3[C@](CC)(C(=O)O)C4)[nH]n2)cc1
InChIInChI=1S/C21H25N3O3/c1-3-13-5-7-14(8-6-13)16-11-17(23-22-16)19(25)24-15-9-10-18(24)21(4-2,12-15)20(26)27/h5-8,11,15,18H,3-4,9-10,12H2,1-2H3,(H,22,23)(H,26,27)/t15-,18+,21+/m0/s1
InChIKeyCAGIAAWSPJEZCX-RRMPHLOHSA-N
XLogP3.50
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146045990) is (1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CCc1ccc(-c2cc(C(=O)N3[C@H]4CC[C@@H]3[C@](CC)(C(=O)O)C4)[nH]n2)cc1.
What is the InChIKey of (1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CAGIAAWSPJEZCX-RRMPHLOHSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-3-13-5-7-14(8-6-13)16-11-17(23-22-16)19(25)24-15-9-10-18(24)21(4-2,12-15)20(26)27/h5-8,11,15,18H,3-4,9-10,12H2,1-2H3,(H,22,23)(H,26,27)/t15-,18+,21+/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146045990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).