2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide

C18H21ClN4O3 — CID 10667283

IUPAC2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c1Cl
InChIInChI=1S/C18H21ClN4O3/c1-2-22-9-3-4-14(22)11-20-18(24)15-10-16(21-17(15)19)12-5-7-13(8-6-12)23(25)26/h5-8,10,14,21H,2-4,9,11H2,1H3,(H,20,24)
InChIKeyBTMVBWBUGHRTIC-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.46
Rot. Bonds6

About 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide

2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide (PubChem CID 10667283) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide
PubChem CID10667283
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c1Cl
InChIInChI=1S/C18H21ClN4O3/c1-2-22-9-3-4-14(22)11-20-18(24)15-10-16(21-17(15)19)12-5-7-13(8-6-12)23(25)26/h5-8,10,14,21H,2-4,9,11H2,1H3,(H,20,24)
InChIKeyBTMVBWBUGHRTIC-UHFFFAOYSA-N
XLogP3.46
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-methylphenyl)-1H-pyrrole-3-carboxamide
CID 11791829
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide
CID 43317557
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103732194
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111262650
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
CID 84926786
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111770050
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 63737968
4-[5-(2,4-dichlorophenyl)-1H-pyrazol-3-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 46092056
3,6-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide
CID 43109626
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 127266419
3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 15167696

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide (CID 10667283) is 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide is CCN1CCCC1CNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c1Cl.
What is the InChIKey of 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is BTMVBWBUGHRTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-2-22-9-3-4-14(22)11-20-18(24)15-10-16(21-17(15)19)12-5-7-13(8-6-12)23(25)26/h5-8,10,14,21H,2-4,9,11H2,1H3,(H,20,24).
What are the key properties of 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide?
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 376.84 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 10667283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).