2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide

C20H27N5O4 — CID 43005728

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCOc1cccc(C(CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)N2CCCC2)c1
InChIInChI=1S/C20H27N5O4/c1-14-20(25(27)28)15(2)24(22-14)13-19(26)21-12-18(23-9-4-5-10-23)16-7-6-8-17(11-16)29-3/h6-8,11,18H,4-5,9-10,12-13H2,1-3H3,(H,21,26)
InChIKeyVPWHKERYEUZWHD-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.37
Rot. Bonds8

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 43005728) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID43005728
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCOc1cccc(C(CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)N2CCCC2)c1
InChIInChI=1S/C20H27N5O4/c1-14-20(25(27)28)15(2)24(22-14)13-19(26)21-12-18(23-9-4-5-10-23)16-7-6-8-17(11-16)29-3/h6-8,11,18H,4-5,9-10,12-13H2,1-3H3,(H,21,26)
InChIKeyVPWHKERYEUZWHD-UHFFFAOYSA-N
XLogP2.37
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 51186563
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
CID 43005744
5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide
CID 47879332
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 78791561
2-(2,5-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 78822011
(2R)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-pyrazol-1-ylpropanamide
CID 94036059
3-cyclohexyl-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 43005794
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-dimethylpropanamide
CID 134026624
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide
CID 112806953
2-(4-aminophenyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 119832172
3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride
CID 119952738

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide (CID 43005728) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide is COc1cccc(C(CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)N2CCCC2)c1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is VPWHKERYEUZWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-14-20(25(27)28)15(2)24(22-14)13-19(26)21-12-18(23-9-4-5-10-23)16-7-6-8-17(11-16)29-3/h6-8,11,18H,4-5,9-10,12-13H2,1-3H3,(H,21,26).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 401.47 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 43005728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).