(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

C21H21Cl2N3O3 — CID 98274064

IUPAC(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
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C21H21Cl2N3O3/c1-10-19(11(2)26(25-10)9-14-5-6-15(22)8-16(14)23)24-20(27)17-12-3-4-13(7-12)18(17)21(28)29/h3-6,8,12-13,17-18H,7,9H2,1-2H3,(H,24,27)(H,28,29)/t12-,13-,17-,18-/m0/s1
InChIKeyOXBCHTXREAWVPR-LUVWLHFXSA-N
MW434.32 g/mol
LogP4.32
Rot. Bonds5

About (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

(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 (PubChem CID 98274064) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98274064
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Name(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
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C21H21Cl2N3O3/c1-10-19(11(2)26(25-10)9-14-5-6-15(22)8-16(14)23)24-20(27)17-12-3-4-13(7-12)18(17)21(28)29/h3-6,8,12-13,17-18H,7,9H2,1-2H3,(H,24,27)(H,28,29)/t12-,13-,17-,18-/m0/s1
InChIKeyOXBCHTXREAWVPR-LUVWLHFXSA-N
XLogP4.32
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
(1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124775003
(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
(1R,2S,3R,4R)-3-[(2,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152603
2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482340
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516484
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267862
(1R,2S,3S,4R)-3-[(5-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390508
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526401
2-(4-chlorophenyl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]cyclopropane-1-carboxamide
CID 19412143
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 19268457
1-(5-chloro-2-methylphenyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677808

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (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?
The InChIKey is OXBCHTXREAWVPR-LUVWLHFXSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c1-10-19(11(2)26(25-10)9-14-5-6-15(22)8-16(14)23)24-20(27)17-12-3-4-13(7-12)18(17)21(28)29/h3-6,8,12-13,17-18H,7,9H2,1-2H3,(H,24,27)(H,28,29)/t12-,13-,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.32 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98274064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).