N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide

C8H9F3N4O3 — CID 70098444

IUPACN-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide
SMILESCNC(=O)c1c([N+](=O)[O-])cnn1CCC(F)(F)F
InChIInChI=1S/C8H9F3N4O3/c1-12-7(16)6-5(15(17)18)4-13-14(6)3-2-8(9,10)11/h4H,2-3H2,1H3,(H,12,16)
InChIKeyKQHBPTINYITFGP-UHFFFAOYSA-N
MW266.18 g/mol
LogP1.10
Rot. Bonds4

About N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide

N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide (PubChem CID 70098444) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide
PubChem CID70098444
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC NameN-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide
SMILESCNC(=O)c1c([N+](=O)[O-])cnn1CCC(F)(F)F
InChIInChI=1S/C8H9F3N4O3/c1-12-7(16)6-5(15(17)18)4-13-14(6)3-2-8(9,10)11/h4H,2-3H2,1H3,(H,12,16)
InChIKeyKQHBPTINYITFGP-UHFFFAOYSA-N
XLogP1.10
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide?
The IUPAC name of N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide (CID 70098444) is N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide?
The canonical SMILES for N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide is CNC(=O)c1c([N+](=O)[O-])cnn1CCC(F)(F)F.
What is the InChIKey of N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide?
The InChIKey is KQHBPTINYITFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c1-12-7(16)6-5(15(17)18)4-13-14(6)3-2-8(9,10)11/h4H,2-3H2,1H3,(H,12,16).
What are the key properties of N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide?
N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide has a molecular weight of 266.18 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 70098444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).