4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid

C19H25N3O2 — CID 95718523

IUPAC4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
SMILESCCn1nc(C)c(CN2CC[C@H](c3ccc(C(=O)O)cc3)C2)c1C
InChIInChI=1S/C19H25N3O2/c1-4-22-14(3)18(13(2)20-22)12-21-10-9-17(11-21)15-5-7-16(8-6-15)19(23)24/h5-8,17H,4,9-12H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyIMCRHKIYTCDGER-KRWDZBQOSA-N
MW327.43 g/mol
LogP3.21
Rot. Bonds5

About 4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid

4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid (PubChem CID 95718523) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
PubChem CID95718523
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
SMILESCCn1nc(C)c(CN2CC[C@H](c3ccc(C(=O)O)cc3)C2)c1C
InChIInChI=1S/C19H25N3O2/c1-4-22-14(3)18(13(2)20-22)12-21-10-9-17(11-21)15-5-7-16(8-6-15)19(23)24/h5-8,17H,4,9-12H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyIMCRHKIYTCDGER-KRWDZBQOSA-N
XLogP3.21
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid with MolForge

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Related Compounds

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1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
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3-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(2-fluorophenyl)propanamide
CID 42516110
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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid (CID 95718523) is 4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid is CCn1nc(C)c(CN2CC[C@H](c3ccc(C(=O)O)cc3)C2)c1C.
What is the InChIKey of 4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is IMCRHKIYTCDGER-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-4-22-14(3)18(13(2)20-22)12-21-10-9-17(11-21)15-5-7-16(8-6-15)19(23)24/h5-8,17H,4,9-12H2,1-3H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid?
4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 327.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 95718523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).