N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide

C17H19F3N4O3 — CID 166231711

IUPACN'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide
SMILESCC(O)CCN(C)C(=O)C(=O)Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H19F3N4O3/c1-11(25)7-8-23(2)16(27)15(26)22-13-9-21-24(10-13)14-5-3-12(4-6-14)17(18,19)20/h3-6,9-11,25H,7-8H2,1-2H3,(H,22,26)
InChIKeyCNVYDNIHNRKXCS-UHFFFAOYSA-N
MW384.36 g/mol
LogP2.06
Rot. Bonds5

About N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide

N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide (PubChem CID 166231711) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide.

Molecular Properties

Compound NameN'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide
PubChem CID166231711
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC NameN'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide
SMILESCC(O)CCN(C)C(=O)C(=O)Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H19F3N4O3/c1-11(25)7-8-23(2)16(27)15(26)22-13-9-21-24(10-13)14-5-3-12(4-6-14)17(18,19)20/h3-6,9-11,25H,7-8H2,1-2H3,(H,22,26)
InChIKeyCNVYDNIHNRKXCS-UHFFFAOYSA-N
XLogP2.06
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide?
The IUPAC name of N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide (CID 166231711) is N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide.
What is the SMILES notation for N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide?
The canonical SMILES for N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide is CC(O)CCN(C)C(=O)C(=O)Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide?
The InChIKey is CNVYDNIHNRKXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-11(25)7-8-23(2)16(27)15(26)22-13-9-21-24(10-13)14-5-3-12(4-6-14)17(18,19)20/h3-6,9-11,25H,7-8H2,1-2H3,(H,22,26).
What are the key properties of N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide?
N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide has a molecular weight of 384.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide is sourced from PubChem (CID 166231711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).