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

C20H26N4O4 — CID 51423416

IUPAC(1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCn1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)c(C(=O)NC2CCCC2)n1
InChIInChI=1S/C20H26N4O4/c1-2-24-10-14(17(23-24)19(26)21-13-5-3-4-6-13)22-18(25)15-11-7-8-12(9-11)16(15)20(27)28/h7-8,10-13,15-16H,2-6,9H2,1H3,(H,21,26)(H,22,25)(H,27,28)/t11-,12+,15+,16+/m1/s1
InChIKeyXICAMZFYEDNCFG-KNPMLCFXSA-N
MW386.45 g/mol
LogP2.04
Rot. Bonds6

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

(1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51423416) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51423416
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name(1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCn1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)c(C(=O)NC2CCCC2)n1
InChIInChI=1S/C20H26N4O4/c1-2-24-10-14(17(23-24)19(26)21-13-5-3-4-6-13)22-18(25)15-11-7-8-12(9-11)16(15)20(27)28/h7-8,10-13,15-16H,2-6,9H2,1H3,(H,21,26)(H,22,25)(H,27,28)/t11-,12+,15+,16+/m1/s1
InChIKeyXICAMZFYEDNCFG-KNPMLCFXSA-N
XLogP2.04
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293473
(2R,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619006
(2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619004
(1S,2S,3S,4R)-3-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40619020
(1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124831438
(1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 27526470
(1S,2S,3S,4R)-3-[[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40610895
(2S,3R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619024
3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17024247
(1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98273768
(1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716204
2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485722

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51423416) is (1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCn1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)c(C(=O)NC2CCCC2)n1.
What is the InChIKey of (1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XICAMZFYEDNCFG-KNPMLCFXSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-2-24-10-14(17(23-24)19(26)21-13-5-3-4-6-13)22-18(25)15-11-7-8-12(9-11)16(15)20(27)28/h7-8,10-13,15-16H,2-6,9H2,1H3,(H,21,26)(H,22,25)(H,27,28)/t11-,12+,15+,16+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51423416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).