3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide

C18H14N4O5 — CID 19513232

IUPAC3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O5/c1-10-2-4-12(15(6-10)22(24)25)19-18(23)14-8-13(20-21-14)11-3-5-16-17(7-11)27-9-26-16/h2-8H,9H2,1H3,(H,19,23)(H,20,21)
InChIKeyREFZQASTJZAJET-UHFFFAOYSA-N
MW366.33 g/mol
LogP3.27
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 19513232) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID19513232
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O5/c1-10-2-4-12(15(6-10)22(24)25)19-18(23)14-8-13(20-21-14)11-3-5-16-17(7-11)27-9-26-16/h2-8H,9H2,1H3,(H,19,23)(H,20,21)
InChIKeyREFZQASTJZAJET-UHFFFAOYSA-N
XLogP3.27
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
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-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513234
3-(1,3-benzodioxol-5-yl)-N-[4-(difluoromethoxy)-2-methylphenyl]-1H-pyrazole-5-carboxamide
CID 19513359
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
3-(1,3-benzodioxol-5-yl)-N-[2-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19513329
5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 19463925
3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
CID 19513302
3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19513589
3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513305
3-(4-chlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19509397
2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 5189265
N-(4-methyl-2-nitrophenyl)-1H-imidazole-2-carboxamide
CID 110466542
3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 122263513

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 19513232) is 3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is REFZQASTJZAJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5/c1-10-2-4-12(15(6-10)22(24)25)19-18(23)14-8-13(20-21-14)11-3-5-16-17(7-11)27-9-26-16/h2-8H,9H2,1H3,(H,19,23)(H,20,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 366.33 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).