3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide

C13H13ClN4O4 — CID 19542075

IUPAC3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
SMILESCOc1cc(NC(=O)CCn2cc(Cl)cn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN4O4/c1-22-12-5-10(4-11(6-12)18(20)21)16-13(19)2-3-17-8-9(14)7-15-17/h4-8H,2-3H2,1H3,(H,16,19)
InChIKeyCMUPDRLRGDBEKQ-UHFFFAOYSA-N
MW324.72 g/mol
LogP2.48
Rot. Bonds6

About 3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide

3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide (PubChem CID 19542075) has the molecular formula C13H13ClN4O4 and a molecular weight of 324.72 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
PubChem CID19542075
Molecular FormulaC13H13ClN4O4
Molecular Weight324.72 g/mol
Exact Mass324.06
IUPAC Name3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
SMILESCOc1cc(NC(=O)CCn2cc(Cl)cn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN4O4/c1-22-12-5-10(4-11(6-12)18(20)21)16-13(19)2-3-17-8-9(14)7-15-17/h4-8H,2-3H2,1H3,(H,16,19)
InChIKeyCMUPDRLRGDBEKQ-UHFFFAOYSA-N
XLogP2.48
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19539558
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539679
3-(4-chloro-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19552347
N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565880
3-(4-chloropyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19542063
N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555530
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19544054
3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19570173
3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19555529
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19554166
4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide
CID 17021971
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide (CID 19542075) is 3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide is COc1cc(NC(=O)CCn2cc(Cl)cn2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide?
The InChIKey is CMUPDRLRGDBEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O4/c1-22-12-5-10(4-11(6-12)18(20)21)16-13(19)2-3-17-8-9(14)7-15-17/h4-8H,2-3H2,1H3,(H,16,19).
What are the key properties of 3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide?
3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide has a molecular weight of 324.72 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 19542075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).