(1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H21N3O3 — CID 124712821

IUPAC(1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccccc1Cn1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)n1
InChIInChI=1S/C20H21N3O3/c1-12-4-2-3-5-15(12)11-23-9-8-16(22-23)21-19(24)17-13-6-7-14(10-13)18(17)20(25)26/h2-9,13-14,17-18H,10-11H2,1H3,(H,25,26)(H,21,22,24)/t13-,14-,17-,18+/m0/s1
InChIKeyCDDMGOFJLGDXKI-DFEHZGFQSA-N
MW351.41 g/mol
LogP2.70
Rot. Bonds5

About (1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124712821) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124712821
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccccc1Cn1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)n1
InChIInChI=1S/C20H21N3O3/c1-12-4-2-3-5-15(12)11-23-9-8-16(22-23)21-19(24)17-13-6-7-14(10-13)18(17)20(25)26/h2-9,13-14,17-18H,10-11H2,1H3,(H,25,26)(H,21,22,24)/t13-,14-,17-,18+/m0/s1
InChIKeyCDDMGOFJLGDXKI-DFEHZGFQSA-N
XLogP2.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.70
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-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712822
(1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98274043
(1R,2R,3R,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716287
3-[2-(2-methylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119163839
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1R,2S,3R,4R)-3-[(2-ethyl-6-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298468
2,6-difluoro-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 17088808
2,4-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284921
1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-4-carboxamide
CID 19474492
3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 3238232
2,5-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]furan-3-carboxamide
CID 35274045
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124712821) is (1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccccc1Cn1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)n1.
What is the InChIKey of (1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CDDMGOFJLGDXKI-DFEHZGFQSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12-4-2-3-5-15(12)11-23-9-8-16(22-23)21-19(24)17-13-6-7-14(10-13)18(17)20(25)26/h2-9,13-14,17-18H,10-11H2,1H3,(H,25,26)(H,21,22,24)/t13-,14-,17-,18+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 351.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124712821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).