N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

C18H19F3N4O3 — CID 136534929

IUPACN-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O3/c1-12-2-3-13(17(27)24-4-6-28-7-5-24)8-15(12)23-16(26)14-9-22-25(10-14)11-18(19,20)21/h2-3,8-10H,4-7,11H2,1H3,(H,23,26)
InChIKeySKBBBIXCLNGWCJ-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.48
Rot. Bonds4

About N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 136534929) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID136534929
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC NameN-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O3/c1-12-2-3-13(17(27)24-4-6-28-7-5-24)8-15(12)23-16(26)14-9-22-25(10-14)11-18(19,20)21/h2-3,8-10H,4-7,11H2,1H3,(H,23,26)
InChIKeySKBBBIXCLNGWCJ-UHFFFAOYSA-N
XLogP2.48
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 136534929) is N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is Cc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1cnn(CC(F)(F)F)c1.
What is the InChIKey of N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is SKBBBIXCLNGWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-12-2-3-13(17(27)24-4-6-28-7-5-24)8-15(12)23-16(26)14-9-22-25(10-14)11-18(19,20)21/h2-3,8-10H,4-7,11H2,1H3,(H,23,26).
What are the key properties of N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 136534929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).