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

C19H17N5O6 — CID 19565913

IUPACN-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(Oc2cc(NC(=O)CCn3ccc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17N5O6/c1-13-2-4-16(5-3-13)30-17-11-14(10-15(12-17)23(26)27)20-19(25)7-9-22-8-6-18(21-22)24(28)29/h2-6,8,10-12H,7,9H2,1H3,(H,20,25)
InChIKeyUNKAMNPHIZOUOV-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.83
Rot. Bonds8

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

N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 19565913) has the molecular formula C19H17N5O6 and a molecular weight of 411.37 g/mol. Its IUPAC name is N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID19565913
Molecular FormulaC19H17N5O6
Molecular Weight411.37 g/mol
Exact Mass411.12
IUPAC NameN-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(Oc2cc(NC(=O)CCn3ccc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17N5O6/c1-13-2-4-16(5-3-13)30-17-11-14(10-15(12-17)23(26)27)20-19(25)7-9-22-8-6-18(21-22)24(28)29/h2-6,8,10-12H,7,9H2,1H3,(H,20,25)
InChIKeyUNKAMNPHIZOUOV-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

N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565880
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]propanamide
CID 19557809
1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470670
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19544054
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541811
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19517205
3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19549945
N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555530
1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272375
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19525531
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide
CID 19475871
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263666

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide (CID 19565913) is N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide is Cc1ccc(Oc2cc(NC(=O)CCn3ccc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is UNKAMNPHIZOUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O6/c1-13-2-4-16(5-3-13)30-17-11-14(10-15(12-17)23(26)27)20-19(25)7-9-22-8-6-18(21-22)24(28)29/h2-6,8,10-12H,7,9H2,1H3,(H,20,25).
What are the key properties of N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide?
N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-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-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19565913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).