N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide

C18H15F3N4O5 — CID 2970949

IUPACN-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C18H15F3N4O5/c1-10-7-15(18(19,20)21)23-24(10)6-2-5-22-16(26)13-9-11-8-12(25(28)29)3-4-14(11)30-17(13)27/h3-4,7-9H,2,5-6H2,1H3,(H,22,26)
InChIKeyXWVIMIGDGMWZEO-UHFFFAOYSA-N
MW424.34 g/mol
LogP3.05
Rot. Bonds6

About N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide

N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide (PubChem CID 2970949) has the molecular formula C18H15F3N4O5 and a molecular weight of 424.34 g/mol. Its IUPAC name is N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide
PubChem CID2970949
Molecular FormulaC18H15F3N4O5
Molecular Weight424.34 g/mol
Exact Mass424.10
IUPAC NameN-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C18H15F3N4O5/c1-10-7-15(18(19,20)21)23-24(10)6-2-5-22-16(26)13-9-11-8-12(25(28)29)3-4-14(11)30-17(13)27/h3-4,7-9H,2,5-6H2,1H3,(H,22,26)
InChIKeyXWVIMIGDGMWZEO-UHFFFAOYSA-N
XLogP3.05
TPSA120.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Nitro-3-(pyrazole-1-carbonyl)chromen-2-one
CID 1245763
N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide
CID 7471333
N-propyl-5-methyl-3-(4-nitro-2-trifluoromethylphenyloxy)pyrazole-1-carboxamide
CID 17862392
N-ethyl-5-methyl-3-[4-nitro-2-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide
CID 140490495
N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-6-nitro-2-oxo-2H-chromene-3-carboxamide
CID 2970733
N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxo-N-(2,2,2-trifluoroethyl)chromene-3-carboxamide
CID 8049711
N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563617
2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566480
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide
CID 48661791
N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-oxochromene-3-carboxamide
CID 53543055
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 55715082
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 56210623

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide (CID 2970949) is N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide is Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O.
What is the InChIKey of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide?
The InChIKey is XWVIMIGDGMWZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O5/c1-10-7-15(18(19,20)21)23-24(10)6-2-5-22-16(26)13-9-11-8-12(25(28)29)3-4-14(11)30-17(13)27/h3-4,7-9H,2,5-6H2,1H3,(H,22,26).
What are the key properties of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide?
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide has a molecular weight of 424.34 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-6-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2970949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).