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

C14H17N3O3 — CID 106208636

IUPAC(2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O)c1cn[nH]c1
InChIInChI=1S/C14H17N3O3/c1-7(10-5-15-16-6-10)17-13(18)11-8-2-3-9(4-8)12(11)14(19)20/h2-3,5-9,11-12H,4H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t7?,8?,9?,11-,12+/m0/s1
InChIKeyNYPITTNCTSYABQ-FOUDEQQSSA-N
MW275.31 g/mol
LogP1.11
Rot. Bonds4

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

(2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 106208636) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID106208636
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O)c1cn[nH]c1
InChIInChI=1S/C14H17N3O3/c1-7(10-5-15-16-6-10)17-13(18)11-8-2-3-9(4-8)12(11)14(19)20/h2-3,5-9,11-12H,4H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t7?,8?,9?,11-,12+/m0/s1
InChIKeyNYPITTNCTSYABQ-FOUDEQQSSA-N
XLogP1.11
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
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
(1R,2S,3S,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98295870
(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98310901
(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 101191099
4-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114159493
3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 45330660
2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114158369
(1R,2S,3R,4R)-3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98301620

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 106208636) is (2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O)c1cn[nH]c1.
What is the InChIKey of (2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NYPITTNCTSYABQ-FOUDEQQSSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-7(10-5-15-16-6-10)17-13(18)11-8-2-3-9(4-8)12(11)14(19)20/h2-3,5-9,11-12H,4H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t7?,8?,9?,11-,12+/m0/s1.
What are the key properties of (2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 106208636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).