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

C20H21ClN3O4- — CID 4056426

IUPAC3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)[O-]
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)/p-1
InChIKeyZGVJDVGMFDKWHA-UHFFFAOYSA-M
MW402.86 g/mol
LogP1.68
Rot. Bonds5

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

3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 4056426) has the molecular formula C20H21ClN3O4- and a molecular weight of 402.86 g/mol. Its IUPAC name is 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID4056426
Molecular FormulaC20H21ClN3O4-
Molecular Weight402.86 g/mol
Exact Mass402.12
IUPAC Name3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)[O-]
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)/p-1
InChIKeyZGVJDVGMFDKWHA-UHFFFAOYSA-M
XLogP1.68
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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
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
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
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
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 994069
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088754
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dimethylphenyl)urea
CID 17374961

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 4056426) is 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)[O-].
What is the InChIKey of 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZGVJDVGMFDKWHA-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 402.86 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 4056426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).