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

C20H21N3O3 — CID 124865201

IUPAC(1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1cccc(-n2cccn2)c1
InChIInChI=1S/C20H21N3O3/c1-12(13-4-2-5-16(11-13)23-9-3-8-21-23)22-19(24)17-14-6-7-15(10-14)18(17)20(25)26/h2-9,11-12,14-15,17-18H,10H2,1H3,(H,22,24)(H,25,26)/t12-,14-,15-,17+,18+/m0/s1
InChIKeyYYPNRTHKQAERHH-LZDZAVHKSA-N
MW351.41 g/mol
LogP2.57
Rot. Bonds5

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

(1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124865201) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124865201
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1cccc(-n2cccn2)c1
InChIInChI=1S/C20H21N3O3/c1-12(13-4-2-5-16(11-13)23-9-3-8-21-23)22-19(24)17-14-6-7-15(10-14)18(17)20(25)26/h2-9,11-12,14-15,17-18H,10H2,1H3,(H,22,24)(H,25,26)/t12-,14-,15-,17+,18+/m0/s1
InChIKeyYYPNRTHKQAERHH-LZDZAVHKSA-N
XLogP2.57
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 ≤ 52.57
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

cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119060
(1R,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152610
(1R,2S,3S,4R)-3-[[(1S)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152611
(1R,2S,3S,4R)-3-[[(1S)-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98475018
(2S,4S)-2-methyl-N-[1-(3-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 120633546
3-amino-N-[1-(3-pyrazol-1-ylphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119788707
3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17265803
N-[1-(3-pyrazol-1-ylphenyl)ethyl]acetamide
CID 175743985
(1R,2S,3S,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98295870
3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81395475
(1R,2R,3R,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714301
(1R,2S,3R,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99703975

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124865201) is (1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@H](NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1cccc(-n2cccn2)c1.
What is the InChIKey of (1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YYPNRTHKQAERHH-LZDZAVHKSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12(13-4-2-5-16(11-13)23-9-3-8-21-23)22-19(24)17-14-6-7-15(10-14)18(17)20(25)26/h2-9,11-12,14-15,17-18H,10H2,1H3,(H,22,24)(H,25,26)/t12-,14-,15-,17+,18+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 351.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124865201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).