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

C15H18N4O4 — CID 124831438

IUPAC(1R,2R,3S,4R)-3-[(3-carbamoyl-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(N)=O)n1
InChIInChI=1S/C15H18N4O4/c1-2-19-6-9(12(18-19)13(16)20)17-14(21)10-7-3-4-8(5-7)11(10)15(22)23/h3-4,6-8,10-11H,2,5H2,1H3,(H2,16,20)(H,17,21)(H,22,23)/t7-,8-,10-,11+/m0/s1
InChIKeySLOXBVAAIYAGOB-MPKXCIJOSA-N
MW318.33 g/mol
LogP0.46
Rot. Bonds5

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

(1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124831438) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124831438
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name(1R,2R,3S,4R)-3-[(3-carbamoyl-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(N)=O)n1
InChIInChI=1S/C15H18N4O4/c1-2-19-6-9(12(18-19)13(16)20)17-14(21)10-7-3-4-8(5-7)11(10)15(22)23/h3-4,6-8,10-11H,2,5H2,1H3,(H2,16,20)(H,17,21)(H,22,23)/t7-,8-,10-,11+/m0/s1
InChIKeySLOXBVAAIYAGOB-MPKXCIJOSA-N
XLogP0.46
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51423416
trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 51851333
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
(1S,2S,3S,4R)-3-[[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40610895
(1R,2R,3S,4R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124806804
(1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293473
(1S,2S,3S,4R)-3-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40619020
(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
(2S,3R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619024
1-ethyl-4-formamidopyrazole-3-carboxamide
CID 4777031

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124831438) is (1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[(3-carbamoyl-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(N)=O)n1.
What is the InChIKey of (1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SLOXBVAAIYAGOB-MPKXCIJOSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-2-19-6-9(12(18-19)13(16)20)17-14(21)10-7-3-4-8(5-7)11(10)15(22)23/h3-4,6-8,10-11H,2,5H2,1H3,(H2,16,20)(H,17,21)(H,22,23)/t7-,8-,10-,11+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124831438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).