1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

C17H18F4N4O2 — CID 166649855

IUPAC1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
SMILESCNCc1ccc(NC(=O)C2(n3cc(F)c(=O)[nH]3)CCC2)cc1C(F)(F)F
InChIInChI=1S/C17H18F4N4O2/c1-22-8-10-3-4-11(7-12(10)17(19,20)21)23-15(27)16(5-2-6-16)25-9-13(18)14(26)24-25/h3-4,7,9,22H,2,5-6,8H2,1H3,(H,23,27)(H,24,26)
InChIKeyQHIWFRREYACRPS-UHFFFAOYSA-N
MW386.35 g/mol
LogP2.57
Rot. Bonds5

About 1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (PubChem CID 166649855) has the molecular formula C17H18F4N4O2 and a molecular weight of 386.35 g/mol. Its IUPAC name is 1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
PubChem CID166649855
Molecular FormulaC17H18F4N4O2
Molecular Weight386.35 g/mol
Exact Mass386.14
IUPAC Name1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
SMILESCNCc1ccc(NC(=O)C2(n3cc(F)c(=O)[nH]3)CCC2)cc1C(F)(F)F
InChIInChI=1S/C17H18F4N4O2/c1-22-8-10-3-4-11(7-12(10)17(19,20)21)23-15(27)16(5-2-6-16)25-9-13(18)14(26)24-25/h3-4,7,9,22H,2,5-6,8H2,1H3,(H,23,27)(H,24,26)
InChIKeyQHIWFRREYACRPS-UHFFFAOYSA-N
XLogP2.57
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (CID 166649855) is 1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is CNCc1ccc(NC(=O)C2(n3cc(F)c(=O)[nH]3)CCC2)cc1C(F)(F)F.
What is the InChIKey of 1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The InChIKey is QHIWFRREYACRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O2/c1-22-8-10-3-4-11(7-12(10)17(19,20)21)23-15(27)16(5-2-6-16)25-9-13(18)14(26)24-25/h3-4,7,9,22H,2,5-6,8H2,1H3,(H,23,27)(H,24,26).
What are the key properties of 1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 386.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-5-oxo-1H-pyrazol-2-yl)-N-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 166649855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).