N-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide

C17H21N5O3 — CID 87010994

IUPACN-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C17H21N5O3/c1-19(17(23)13-21-11-8-16(18-21)22(24)25)12-14-6-2-3-7-15(14)20-9-4-5-10-20/h2-3,6-8,11H,4-5,9-10,12-13H2,1H3
InChIKeyIGYMWDPGLRUNGX-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.05
Rot. Bonds6

About N-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide

N-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide (PubChem CID 87010994) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
PubChem CID87010994
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC NameN-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C17H21N5O3/c1-19(17(23)13-21-11-8-16(18-21)22(24)25)12-14-6-2-3-7-15(14)20-9-4-5-10-20/h2-3,6-8,11H,4-5,9-10,12-13H2,1H3
InChIKeyIGYMWDPGLRUNGX-UHFFFAOYSA-N
XLogP2.05
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromophenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 52669946
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 135960488
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide
CID 75484966
2-amino-N-methyl-2-(4-methylphenyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 120669435
1-hydroxy-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 110907044
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 55440043
2,6-difluoro-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 86909479
1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
CID 122138203
4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 31645452
2-chloro-N-[2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 24551605
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 55415811

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
The IUPAC name of N-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide (CID 87010994) is N-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for N-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
The canonical SMILES for N-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide is CN(Cc1ccccc1N1CCCC1)C(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
The InChIKey is IGYMWDPGLRUNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-19(17(23)13-21-11-8-16(18-21)22(24)25)12-14-6-2-3-7-15(14)20-9-4-5-10-20/h2-3,6-8,11H,4-5,9-10,12-13H2,1H3.
What are the key properties of N-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
N-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide has a molecular weight of 343.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 87010994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).