N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide

C19H17N5O6 — CID 19528845

IUPACN-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
SMILESCc1ccccc1Oc1cc(NC(=O)C(C)n2cc([N+](=O)[O-])cn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O6/c1-12-5-3-4-6-18(12)30-17-8-14(7-15(9-17)23(26)27)21-19(25)13(2)22-11-16(10-20-22)24(28)29/h3-11,13H,1-2H3,(H,21,25)
InChIKeyMJFHEDYUYZXWHG-UHFFFAOYSA-N
MW411.37 g/mol
LogP4.00
Rot. Bonds7

About N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide

N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19528845) has the molecular formula C19H17N5O6 and a molecular weight of 411.37 g/mol. Its IUPAC name is N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
PubChem CID19528845
Molecular FormulaC19H17N5O6
Molecular Weight411.37 g/mol
Exact Mass411.12
IUPAC NameN-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
SMILESCc1ccccc1Oc1cc(NC(=O)C(C)n2cc([N+](=O)[O-])cn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O6/c1-12-5-3-4-6-18(12)30-17-8-14(7-15(9-17)23(26)27)21-19(25)13(2)22-11-16(10-20-22)24(28)29/h3-11,13H,1-2H3,(H,21,25)
InChIKeyMJFHEDYUYZXWHG-UHFFFAOYSA-N
XLogP4.00
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19528832
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534540
2-(4-bromopyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19537697
1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505016
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528284
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19535784
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19534140
(2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 97340692
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551662
N-(3-fluoro-4-methylphenyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 75517792
3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19539558
2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19537723

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide (CID 19528845) is N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide is Cc1ccccc1Oc1cc(NC(=O)C(C)n2cc([N+](=O)[O-])cn2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is MJFHEDYUYZXWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O6/c1-12-5-3-4-6-18(12)30-17-8-14(7-15(9-17)23(26)27)21-19(25)13(2)22-11-16(10-20-22)24(28)29/h3-11,13H,1-2H3,(H,21,25).
What are the key properties of N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide?
N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 411.37 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19528845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).