4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid

C18H20ClN3O3 — CID 70739631

IUPAC4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CCN(C(=O)CCn3cc(Cl)cn3)C2)cc1
InChIInChI=1S/C18H20ClN3O3/c19-16-10-20-22(12-16)8-6-17(23)21-7-5-14(11-21)9-13-1-3-15(4-2-13)18(24)25/h1-4,10,12,14H,5-9,11H2,(H,24,25)
InChIKeyGLRTUOCLEDUYAC-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.72
Rot. Bonds6

About 4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid

4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 70739631) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID70739631
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CCN(C(=O)CCn3cc(Cl)cn3)C2)cc1
InChIInChI=1S/C18H20ClN3O3/c19-16-10-20-22(12-16)8-6-17(23)21-7-5-14(11-21)9-13-1-3-15(4-2-13)18(24)25/h1-4,10,12,14H,5-9,11H2,(H,24,25)
InChIKeyGLRTUOCLEDUYAC-UHFFFAOYSA-N
XLogP2.72
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119354851
4-[[1-[3-(2-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 70720465
4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70736736
4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56910343
2-(4-chloropyrazol-1-yl)-1-[3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 110103446
4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid
CID 97206519
1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622534
4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889126
4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 95862686
(4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56886740
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one
CID 70715350

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid (CID 70739631) is 4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CC2CCN(C(=O)CCn3cc(Cl)cn3)C2)cc1.
What is the InChIKey of 4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is GLRTUOCLEDUYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c19-16-10-20-22(12-16)8-6-17(23)21-7-5-14(11-21)9-13-1-3-15(4-2-13)18(24)25/h1-4,10,12,14H,5-9,11H2,(H,24,25).
What are the key properties of 4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid?
4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 361.83 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 70739631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).