(1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C20H22ClN3O4 — CID 124724494

IUPAC(1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C20H22ClN3O4/c1-10-18(11(2)24(23-10)9-12-5-3-4-6-13(12)21)22-19(25)16-14-7-8-15(28-14)17(16)20(26)27/h3-6,14-17H,7-9H2,1-2H3,(H,22,25)(H,26,27)/t14-,15-,16+,17-/m1/s1
InChIKeyZGVJDVGMFDKWHA-WCXIOVBPSA-N
MW403.87 g/mol
LogP3.02
Rot. Bonds5

About (1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124724494) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124724494
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name(1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C20H22ClN3O4/c1-10-18(11(2)24(23-10)9-12-5-3-4-6-13(12)21)22-19(25)16-14-7-8-15(28-14)17(16)20(26)27/h3-6,14-17H,7-9H2,1-2H3,(H,22,25)(H,26,27)/t14-,15-,16+,17-/m1/s1
InChIKeyZGVJDVGMFDKWHA-WCXIOVBPSA-N
XLogP3.02
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 4056426
(1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 129434492
2-(4-chlorophenyl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]cyclopropane-1-carboxamide
CID 19412143
1-(2-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17374979
(1R,2S,3S,4R)-3-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98274064
(1R,2R,3R,4R)-3-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715497
4-chloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19335656
(3aS,4R,7R,7aR)-2-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 100810574
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 4248327
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19335517
1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 29057295
6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3446612

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 124724494) is (1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZGVJDVGMFDKWHA-WCXIOVBPSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-10-18(11(2)24(23-10)9-12-5-3-4-6-13(12)21)22-19(25)16-14-7-8-15(28-14)17(16)20(26)27/h3-6,14-17H,7-9H2,1-2H3,(H,22,25)(H,26,27)/t14-,15-,16+,17-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 403.87 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124724494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).