(3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid

C19H23N3O3 — CID 124695753

IUPAC(3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3CC[C@@](C)(C(=O)O)C3)cc2)n1
InChIInChI=1S/C19H23N3O3/c1-13-10-14(2)22(20-13)11-15-4-6-16(7-5-15)17(23)21-9-8-19(3,12-21)18(24)25/h4-7,10H,8-9,11-12H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyCNCJWRCLOMNXIL-LJQANCHMSA-N
MW341.41 g/mol
LogP2.49
Rot. Bonds4

About (3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124695753) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124695753
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3CC[C@@](C)(C(=O)O)C3)cc2)n1
InChIInChI=1S/C19H23N3O3/c1-13-10-14(2)22(20-13)11-15-4-6-16(7-5-15)17(23)21-9-8-19(3,12-21)18(24)25/h4-7,10H,8-9,11-12H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyCNCJWRCLOMNXIL-LJQANCHMSA-N
XLogP2.49
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 49013956
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone
CID 119400480
(3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid
CID 124695626
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 111105286
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 48981094
[(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 119409665
(4-benzylpiperidin-1-yl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 99289952
3-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142818
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 35323959
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681968

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124695753) is (3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1cc(C)n(Cc2ccc(C(=O)N3CC[C@@](C)(C(=O)O)C3)cc2)n1.
What is the InChIKey of (3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CNCJWRCLOMNXIL-LJQANCHMSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-10-14(2)22(20-13)11-15-4-6-16(7-5-15)17(23)21-9-8-19(3,12-21)18(24)25/h4-7,10H,8-9,11-12H2,1-3H3,(H,24,25)/t19-/m1/s1.
What are the key properties of (3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124695753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).