N-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide

C13H11F6N3O — CID 88724554

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide
SMILESCN(C=O)C1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H11F6N3O/c1-21(7-23)11-2-3-22(20-11)10-5-8(12(14,15)16)4-9(6-10)13(17,18)19/h4-7H,2-3H2,1H3
InChIKeyKCJIDZSIMUWFEA-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.34
Rot. Bonds2

About N-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide (PubChem CID 88724554) has the molecular formula C13H11F6N3O and a molecular weight of 339.24 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide
PubChem CID88724554
Molecular FormulaC13H11F6N3O
Molecular Weight339.24 g/mol
Exact Mass339.08
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide
SMILESCN(C=O)C1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H11F6N3O/c1-21(7-23)11-2-3-22(20-11)10-5-8(12(14,15)16)4-9(6-10)13(17,18)19/h4-7H,2-3H2,1H3
InChIKeyKCJIDZSIMUWFEA-UHFFFAOYSA-N
XLogP3.34
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide (CID 88724554) is N-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide is CN(C=O)C1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide?
The InChIKey is KCJIDZSIMUWFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6N3O/c1-21(7-23)11-2-3-22(20-11)10-5-8(12(14,15)16)4-9(6-10)13(17,18)19/h4-7H,2-3H2,1H3.
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide has a molecular weight of 339.24 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-N-methylformamide is sourced from PubChem (CID 88724554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).