(3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid

C22H27N3O4 — CID 120978923

IUPAC(3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)COc1cn(-c2ccccc2)nc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C22H27N3O4/c1-14(2)13-29-19-12-25(16-6-4-3-5-7-16)23-20(19)21(26)24-10-17(15-8-9-15)18(11-24)22(27)28/h3-7,12,14-15,17-18H,8-11,13H2,1-2H3,(H,27,28)/t17-,18+/m1/s1
InChIKeySRKMRLFUWULYLO-MSOLQXFVSA-N
MW397.48 g/mol
LogP3.09
Rot. Bonds7

About (3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978923) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120978923
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)COc1cn(-c2ccccc2)nc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C22H27N3O4/c1-14(2)13-29-19-12-25(16-6-4-3-5-7-16)23-20(19)21(26)24-10-17(15-8-9-15)18(11-24)22(27)28/h3-7,12,14-15,17-18H,8-11,13H2,1-2H3,(H,27,28)/t17-,18+/m1/s1
InChIKeySRKMRLFUWULYLO-MSOLQXFVSA-N
XLogP3.09
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 122118295
[3-(methylamino)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone
CID 119492158
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone
CID 119638258
[4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride
CID 119647294
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride
CID 120809106
(4-ethoxy-1-phenylpyrazol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429819
(3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 120978026
4-(2-methylpropoxy)-1-phenyl-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119453024
(3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 99638837
N-[2-(aminomethyl)cyclopentyl]-4-(2-methylpropoxy)-1-phenylpyrazole-3-carboxamide
CID 119604031
(3R,4R)-4-cyclopropyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120979216
4-(2-methylpropoxy)-N-(2-oxo-1-pyridinyl)-1-phenylpyrazole-3-carboxamide
CID 166317144

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 120978923) is (3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid is CC(C)COc1cn(-c2ccccc2)nc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SRKMRLFUWULYLO-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14(2)13-29-19-12-25(16-6-4-3-5-7-16)23-20(19)21(26)24-10-17(15-8-9-15)18(11-24)22(27)28/h3-7,12,14-15,17-18H,8-11,13H2,1-2H3,(H,27,28)/t17-,18+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).