(3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

C21H25N3O3 — CID 120978605

IUPAC(3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCCc1c(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cnn1Cc1ccccc1
InChIInChI=1S/C21H25N3O3/c1-2-19-16(10-22-24(19)11-14-6-4-3-5-7-14)20(25)23-12-17(15-8-9-15)18(13-23)21(26)27/h3-7,10,15,17-18H,2,8-9,11-13H2,1H3,(H,26,27)/t17-,18+/m1/s1
InChIKeyZZQHVJSUTVKUES-MSOLQXFVSA-N
MW367.45 g/mol
LogP2.68
Rot. Bonds6

About (3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120978605) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120978605
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCCc1c(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cnn1Cc1ccccc1
InChIInChI=1S/C21H25N3O3/c1-2-19-16(10-22-24(19)11-14-6-4-3-5-7-14)20(25)23-12-17(15-8-9-15)18(13-23)21(26)27/h3-7,10,15,17-18H,2,8-9,11-13H2,1H3,(H,26,27)/t17-,18+/m1/s1
InChIKeyZZQHVJSUTVKUES-MSOLQXFVSA-N
XLogP2.68
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-benzyl-5-ethylpyrazol-4-yl)-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589891
(3R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124610594
(1-benzyl-5-ethylpyrazol-4-yl)-(2-methylmorpholin-4-yl)methanone
CID 78873214
(1-benzyl-5-ethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 78874147
1-(1-benzyl-5-ethylpyrazole-4-carbonyl)piperidine-4-carboxamide
CID 78874114
(1-benzyl-5-ethylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119637530
(1-benzyl-5-ethylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 119402258
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone
CID 120741987
(1-benzyl-5-ethylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 78874237
1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-N-ethylpiperidine-4-carboxamide
CID 78905352
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-benzyl-5-ethylpyrazol-4-yl)methanone
CID 120814271
(1-benzyl-5-ethylpyrazol-4-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112823868

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120978605) is (3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is CCc1c(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cnn1Cc1ccccc1.
What is the InChIKey of (3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is ZZQHVJSUTVKUES-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-19-16(10-22-24(19)11-14-6-4-3-5-7-14)20(25)23-12-17(15-8-9-15)18(13-23)21(26)27/h3-7,10,15,17-18H,2,8-9,11-13H2,1H3,(H,26,27)/t17-,18+/m1/s1.
What are the key properties of (3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).