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

C19H17N5O6 — CID 19555530

IUPACN-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1cccc(Oc2cc(NC(=O)CCn3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H17N5O6/c1-13-3-2-4-17(7-13)30-18-9-14(8-15(10-18)23(26)27)21-19(25)5-6-22-12-16(11-20-22)24(28)29/h2-4,7-12H,5-6H2,1H3,(H,21,25)
InChIKeyOBFQBUPUXBMSRG-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.83
Rot. Bonds8

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

N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19555530) has the molecular formula C19H17N5O6 and a molecular weight of 411.37 g/mol. Its IUPAC name is N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID19555530
Molecular FormulaC19H17N5O6
Molecular Weight411.37 g/mol
Exact Mass411.12
IUPAC NameN-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1cccc(Oc2cc(NC(=O)CCn3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H17N5O6/c1-13-3-2-4-17(7-13)30-18-9-14(8-15(10-18)23(26)27)21-19(25)5-6-22-12-16(11-20-22)24(28)29/h2-4,7-12H,5-6H2,1H3,(H,21,25)
InChIKeyOBFQBUPUXBMSRG-UHFFFAOYSA-N
XLogP3.83
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.83
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

3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19549945
1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470670
3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19555529
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19543747
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551662
3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19539558
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
CID 19516282
3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19542075
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539679
1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271762
N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565913
3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19550079

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide (CID 19555530) is N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide is Cc1cccc(Oc2cc(NC(=O)CCn3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is OBFQBUPUXBMSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O6/c1-13-3-2-4-17(7-13)30-18-9-14(8-15(10-18)23(26)27)21-19(25)5-6-22-12-16(11-20-22)24(28)29/h2-4,7-12H,5-6H2,1H3,(H,21,25).
What are the key properties of N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide?
N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 411.37 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19555530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).