(3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide

C27H32N4O2 — CID 92588067

IUPAC(3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCCc1[nH]nc(C(=O)N2CC[C@@](Cc3cccc(-c4ccc(C)cc4)c3)(C(=O)NC)C2)c1C
InChIInChI=1S/C27H32N4O2/c1-5-23-19(3)24(30-29-23)25(32)31-14-13-27(17-31,26(33)28-4)16-20-7-6-8-22(15-20)21-11-9-18(2)10-12-21/h6-12,15H,5,13-14,16-17H2,1-4H3,(H,28,33)(H,29,30)/t27-/m0/s1
InChIKeyVTLGSVQYZIFXCV-MHZLTWQESA-N
MW444.58 g/mol
LogP4.08
Rot. Bonds6

About (3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide

(3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 92588067) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID92588067
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCCc1[nH]nc(C(=O)N2CC[C@@](Cc3cccc(-c4ccc(C)cc4)c3)(C(=O)NC)C2)c1C
InChIInChI=1S/C27H32N4O2/c1-5-23-19(3)24(30-29-23)25(32)31-14-13-27(17-31,26(33)28-4)16-20-7-6-8-22(15-20)21-11-9-18(2)10-12-21/h6-12,15H,5,13-14,16-17H2,1-4H3,(H,28,33)(H,29,30)/t27-/m0/s1
InChIKeyVTLGSVQYZIFXCV-MHZLTWQESA-N
XLogP4.08
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110229728
1-(2,2-dimethylpropanoyl)-N-methyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229743
(3S)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxamide
CID 92558279
(3R)-N-ethyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)pyrrolidine-3-carboxamide
CID 92592398
(3S)-N-ethyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)pyrrolidine-3-carboxamide
CID 92592397
(3R)-N-methyl-3-[(3-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 95850995
N-cyclopropyl-1-(2-methoxyacetyl)-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110229733
(3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592375
N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
CID 110245826
N-ethyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxamide
CID 110229697
(3R)-N-ethyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 92584975
N-propan-2-yl-1-(1H-pyrazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229653

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 92588067) is (3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide is CCc1[nH]nc(C(=O)N2CC[C@@](Cc3cccc(-c4ccc(C)cc4)c3)(C(=O)NC)C2)c1C.
What is the InChIKey of (3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is VTLGSVQYZIFXCV-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N4O2/c1-5-23-19(3)24(30-29-23)25(32)31-14-13-27(17-31,26(33)28-4)16-20-7-6-8-22(15-20)21-11-9-18(2)10-12-21/h6-12,15H,5,13-14,16-17H2,1-4H3,(H,28,33)(H,29,30)/t27-/m0/s1.
What are the key properties of (3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide?
(3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-N-methyl-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92588067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).