N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C9H11F3N6O3 — CID 159994113

IUPACN-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(=O)NNC(N)=O)c(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N6O3/c1-18-3-4(6(17-18)9(10,11)12)7(20)14-2-5(19)15-16-8(13)21/h3H,2H2,1H3,(H,14,20)(H,15,19)(H3,13,16,21)
InChIKeyOHICGSIUZYYXOT-UHFFFAOYSA-N
MW308.22 g/mol
LogP-1.13
Rot. Bonds3

About N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 159994113) has the molecular formula C9H11F3N6O3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID159994113
Molecular FormulaC9H11F3N6O3
Molecular Weight308.22 g/mol
Exact Mass308.08
IUPAC NameN-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(=O)NNC(N)=O)c(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N6O3/c1-18-3-4(6(17-18)9(10,11)12)7(20)14-2-5(19)15-16-8(13)21/h3H,2H2,1H3,(H,14,20)(H,15,19)(H3,13,16,21)
InChIKeyOHICGSIUZYYXOT-UHFFFAOYSA-N
XLogP-1.13
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 159994113) is N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)NCC(=O)NNC(N)=O)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OHICGSIUZYYXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N6O3/c1-18-3-4(6(17-18)9(10,11)12)7(20)14-2-5(19)15-16-8(13)21/h3H,2H2,1H3,(H,14,20)(H,15,19)(H3,13,16,21).
What are the key properties of N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 308.22 g/mol, XLogP of -1.13, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 159994113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).