3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid

C18H23N3O2 — CID 122029033

IUPAC3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCc1nn(C)c(C)c1C1CCCN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H23N3O2/c1-12-17(13(2)20(3)19-12)16-8-5-9-21(16)11-14-6-4-7-15(10-14)18(22)23/h4,6-7,10,16H,5,8-9,11H2,1-3H3,(H,22,23)
InChIKeyJWFKJQUDZXWDOH-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.07
Rot. Bonds4

About 3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid

3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 122029033) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID122029033
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCc1nn(C)c(C)c1C1CCCN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H23N3O2/c1-12-17(13(2)20(3)19-12)16-8-5-9-21(16)11-14-6-4-7-15(10-14)18(22)23/h4,6-7,10,16H,5,8-9,11H2,1-3H3,(H,22,23)
InChIKeyJWFKJQUDZXWDOH-UHFFFAOYSA-N
XLogP3.07
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole
CID 95611782
3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 124965532
1,3,5-trimethyl-4-[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]pyrazole
CID 86895587
4-[(2R)-1-[(1-benzylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole
CID 95750793
1,3,5-trimethyl-4-[(2R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]pyrazole
CID 95611766
3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 110103100
3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 122034240
N-(dicyclopropylmethyl)-2-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 95610221
3-phenyl-5-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole
CID 95610205
1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole
CID 95750800
4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole
CID 56780686
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid (CID 122029033) is 3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid is Cc1nn(C)c(C)c1C1CCCN1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is JWFKJQUDZXWDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-17(13(2)20(3)19-12)16-8-5-9-21(16)11-14-6-4-7-15(10-14)18(22)23/h4,6-7,10,16H,5,8-9,11H2,1-3H3,(H,22,23).
What are the key properties of 3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid?
3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122029033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).