(3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C22H21N3O4 — CID 124693422

IUPAC(3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C22H21N3O4/c1-29-18-9-5-6-15(12-18)20-19(14-25(23-20)17-7-3-2-4-8-17)21(26)24-11-10-16(13-24)22(27)28/h2-9,12,14,16H,10-11,13H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyYVVNXTMVUISCHJ-INIZCTEOSA-N
MW391.43 g/mol
LogP3.09
Rot. Bonds5

About (3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid

(3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 124693422) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID124693422
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C22H21N3O4/c1-29-18-9-5-6-15(12-18)20-19(14-25(23-20)17-7-3-2-4-8-17)21(26)24-11-10-16(13-24)22(27)28/h2-9,12,14,16H,10-11,13H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyYVVNXTMVUISCHJ-INIZCTEOSA-N
XLogP3.09
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 46664061
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613068
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
[(2S)-2-ethylmorpholin-4-yl]-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 38002651
1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 52573416
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 112793080
1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119417117
[(3R)-3-hydroxypyrrolidin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 111561482
N,N-diethyl-4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-sulfonamide
CID 24598452
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone
CID 27660802
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 124693422) is (3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid is COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YVVNXTMVUISCHJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-29-18-9-5-6-15(12-18)20-19(14-25(23-20)17-7-3-2-4-8-17)21(26)24-11-10-16(13-24)22(27)28/h2-9,12,14,16H,10-11,13H2,1H3,(H,27,28)/t16-/m0/s1.
What are the key properties of (3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124693422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).