(1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C22H26N4O5 — CID 51707767

IUPAC(1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2O3)c(C(=O)NCCc2ccccc2)n1
InChIInChI=1S/C22H26N4O5/c1-2-26-12-14(19(25-26)21(28)23-11-10-13-6-4-3-5-7-13)24-20(27)17-15-8-9-16(31-15)18(17)22(29)30/h3-7,12,15-18H,2,8-11H2,1H3,(H,23,28)(H,24,27)(H,29,30)/t15-,16+,17+,18+/m1/s1
InChIKeyVGNJGQZJUASWAM-OWSLCNJRSA-N
MW426.47 g/mol
LogP1.69
Rot. Bonds8

About (1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51707767) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51707767
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name(1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2O3)c(C(=O)NCCc2ccccc2)n1
InChIInChI=1S/C22H26N4O5/c1-2-26-12-14(19(25-26)21(28)23-11-10-13-6-4-3-5-7-13)24-20(27)17-15-8-9-16(31-15)18(17)22(29)30/h3-7,12,15-18H,2,8-11H2,1H3,(H,23,28)(H,24,27)(H,29,30)/t15-,16+,17+,18+/m1/s1
InChIKeyVGNJGQZJUASWAM-OWSLCNJRSA-N
XLogP1.69
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716204
3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17024247
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99642307
(1S,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52944503
(2S,3R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619024
2-[2-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485720
(1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 100724891
(2R,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619006
3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 3439709
(1S,2S,3S,4R)-3-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40619020
2-(4-chlorophenyl)-N-[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 17375453
4-(cyclohexanecarbonylamino)-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 19404792

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 51707767) is (1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCn1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2O3)c(C(=O)NCCc2ccccc2)n1.
What is the InChIKey of (1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VGNJGQZJUASWAM-OWSLCNJRSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-2-26-12-14(19(25-26)21(28)23-11-10-13-6-4-3-5-7-13)24-20(27)17-15-8-9-16(31-15)18(17)22(29)30/h3-7,12,15-18H,2,8-11H2,1H3,(H,23,28)(H,24,27)(H,29,30)/t15-,16+,17+,18+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51707767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).