1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide

C15H9F3N4O5 — CID 1001330

IUPAC1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)n1
InChIInChI=1S/C15H9F3N4O5/c1-21-6-10(22(25)26)13(20-21)14(24)19-7-2-3-8-9(15(16,17)18)5-12(23)27-11(8)4-7/h2-6H,1H3,(H,19,24)
InChIKeyIZOFESUTUUKKIN-UHFFFAOYSA-N
MW382.25 g/mol
LogP2.71
Rot. Bonds3

About 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide

1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide (PubChem CID 1001330) has the molecular formula C15H9F3N4O5 and a molecular weight of 382.25 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide
PubChem CID1001330
Molecular FormulaC15H9F3N4O5
Molecular Weight382.25 g/mol
Exact Mass382.05
IUPAC Name1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)n1
InChIInChI=1S/C15H9F3N4O5/c1-21-6-10(22(25)26)13(20-21)14(24)19-7-2-3-8-9(15(16,17)18)5-12(23)27-11(8)4-7/h2-6H,1H3,(H,19,24)
InChIKeyIZOFESUTUUKKIN-UHFFFAOYSA-N
XLogP2.71
TPSA120.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]-1H-pyrazole-3-carboxamide
CID 1017906
4-chloro-2-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-3-carboxamide
CID 6469392
1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide
CID 3115023
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4576185
N-(3-methoxyphenyl)-2-methyl-4-nitropyrazole-3-carboxamide
CID 747861
1-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1H-pyrazole-5-carboxamide
CID 6467183
N-(2-ethoxybenzyl)-1-ethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 832039
2-benzyl-5-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide
CID 1011985
1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 3588369
1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 4078202
3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 166634174
3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 166634786

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide (CID 1001330) is 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide?
The InChIKey is IZOFESUTUUKKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O5/c1-21-6-10(22(25)26)13(20-21)14(24)19-7-2-3-8-9(15(16,17)18)5-12(23)27-11(8)4-7/h2-6H,1H3,(H,19,24).
What are the key properties of 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide?
1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide has a molecular weight of 382.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 1001330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).