3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid

C22H21N3O4 — CID 118879009

IUPAC3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid
SMILESCOc1cc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)O)c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C22H21N3O4/c1-29-20-11-15(7-8-18(20)17-12-23-24-13-17)21(26)25-9-3-6-19(25)14-4-2-5-16(10-14)22(27)28/h2,4-5,7-8,10-13,19H,3,6,9H2,1H3,(H,23,24)(H,27,28)/t19-/m1/s1
InChIKeyBSQMQLAMIUWBGE-LJQANCHMSA-N
MW391.43 g/mol
LogP3.76
Rot. Bonds5

About 3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid

3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid (PubChem CID 118879009) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid
PubChem CID118879009
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid
SMILESCOc1cc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)O)c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C22H21N3O4/c1-29-20-11-15(7-8-18(20)17-12-23-24-13-17)21(26)25-9-3-6-19(25)14-4-2-5-16(10-14)22(27)28/h2,4-5,7-8,10-13,19H,3,6,9H2,1H3,(H,23,24)(H,27,28)/t19-/m1/s1
InChIKeyBSQMQLAMIUWBGE-LJQANCHMSA-N
XLogP3.76
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone
CID 118878837
[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118878845
[2-[3-(furan-3-yl)phenyl]pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
CID 118878965
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
CID 130304794
[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone
CID 118878838
[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 145021807
tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate
CID 118900489
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 118878972
N-(cyclopropylmethyl)-3-[(2R,4R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-4-methylpyrrolidin-2-yl]benzamide
CID 118878915
2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone
CID 118879005
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46700033

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid?
The IUPAC name of 3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid (CID 118879009) is 3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid is COc1cc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)O)c2)ccc1-c1cn[nH]c1.
What is the InChIKey of 3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid?
The InChIKey is BSQMQLAMIUWBGE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-29-20-11-15(7-8-18(20)17-12-23-24-13-17)21(26)25-9-3-6-19(25)14-4-2-5-16(10-14)22(27)28/h2,4-5,7-8,10-13,19H,3,6,9H2,1H3,(H,23,24)(H,27,28)/t19-/m1/s1.
What are the key properties of 3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid?
3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid has a molecular weight of 391.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 118879009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).