3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide

C19H21N5O4 — CID 19558171

IUPAC3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide
SMILESCOc1nn(CCC(=O)NC(C)c2cccc(-n3cccc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N5O4/c1-14(15-6-5-7-16(12-15)22-9-3-4-10-22)20-18(25)8-11-23-13-17(24(26)27)19(21-23)28-2/h3-7,9-10,12-14H,8,11H2,1-2H3,(H,20,25)
InChIKeyKMLJCCAAXJQRIZ-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.86
Rot. Bonds8

About 3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide

3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide (PubChem CID 19558171) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide
PubChem CID19558171
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide
SMILESCOc1nn(CCC(=O)NC(C)c2cccc(-n3cccc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N5O4/c1-14(15-6-5-7-16(12-15)22-9-3-4-10-22)20-18(25)8-11-23-13-17(24(26)27)19(21-23)28-2/h3-7,9-10,12-14H,8,11H2,1-2H3,(H,20,25)
InChIKeyKMLJCCAAXJQRIZ-UHFFFAOYSA-N
XLogP2.86
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.86
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'}

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Related Compounds

3-(3-methoxy-4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 19558098
2-(4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19516039
3-(3-methoxy-4-nitropyrazol-1-yl)propanehydrazide
CID 7018447
2-(3-methoxy-4-nitropyrazol-1-yl)-N-propan-2-ylacetamide
CID 19516269
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558197
N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558283
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19528180
4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide
CID 19496745
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19557989
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558144
5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 19442599
3-(4-methylpyrazol-1-yl)-N-[(1R)-1-(3-pyrazol-1-ylphenyl)ethyl]propanamide
CID 95906003

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide?
The IUPAC name of 3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide (CID 19558171) is 3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide?
The canonical SMILES for 3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide is COc1nn(CCC(=O)NC(C)c2cccc(-n3cccc3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide?
The InChIKey is KMLJCCAAXJQRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-14(15-6-5-7-16(12-15)22-9-3-4-10-22)20-18(25)8-11-23-13-17(24(26)27)19(21-23)28-2/h3-7,9-10,12-14H,8,11H2,1-2H3,(H,20,25).
What are the key properties of 3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide?
3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide has a molecular weight of 383.41 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide is sourced from PubChem (CID 19558171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).