(1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C21H30N4O5 — CID 100724891

IUPAC(1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3=C(C)C)c(C(=O)NCCOC)n1
InChIInChI=1S/C21H30N4O5/c1-5-25-10-14(18(24-25)20(27)22-8-9-30-4)23-19(26)16-12-6-7-13(15(12)11(2)3)17(16)21(28)29/h10,12-13,16-17H,5-9H2,1-4H3,(H,22,27)(H,23,26)(H,28,29)/t12-,13+,16-,17+/m1/s1
InChIKeyYFVJXBGDLWYMDG-GFOFROLCSA-N
MW418.49 g/mol
LogP1.91
Rot. Bonds8

About (1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 100724891) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID100724891
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name(1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3=C(C)C)c(C(=O)NCCOC)n1
InChIInChI=1S/C21H30N4O5/c1-5-25-10-14(18(24-25)20(27)22-8-9-30-4)23-19(26)16-12-6-7-13(15(12)11(2)3)17(16)21(28)29/h10,12-13,16-17H,5-9H2,1-4H3,(H,22,27)(H,23,26)(H,28,29)/t12-,13+,16-,17+/m1/s1
InChIKeyYFVJXBGDLWYMDG-GFOFROLCSA-N
XLogP1.91
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619024
(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
(1S,2S,3S,4R)-3-[[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40610895
(1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51707767
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
(2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619004
(2R,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619006
(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
(1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51423416
1-[3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483194

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 100724891) is (1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CCn1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3=C(C)C)c(C(=O)NCCOC)n1.
What is the InChIKey of (1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YFVJXBGDLWYMDG-GFOFROLCSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-5-25-10-14(18(24-25)20(27)22-8-9-30-4)23-19(26)16-12-6-7-13(15(12)11(2)3)17(16)21(28)29/h10,12-13,16-17H,5-9H2,1-4H3,(H,22,27)(H,23,26)(H,28,29)/t12-,13+,16-,17+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 418.49 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 100724891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).