1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C16H27F3N4O — CID 51090894

IUPAC1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)N(C)CCCNC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C16H27F3N4O/c1-11(2)22(6)9-7-8-20-14(24)12-10-21-23(15(3,4)5)13(12)16(17,18)19/h10-11H,7-9H2,1-6H3,(H,20,24)
InChIKeyKCEQHHUYPOPZOZ-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.12
Rot. Bonds6

About 1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 51090894) has the molecular formula C16H27F3N4O and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID51090894
Molecular FormulaC16H27F3N4O
Molecular Weight348.41 g/mol
Exact Mass348.21
IUPAC Name1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)N(C)CCCNC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C16H27F3N4O/c1-11(2)22(6)9-7-8-20-14(24)12-10-21-23(15(3,4)5)13(12)16(17,18)19/h10-11H,7-9H2,1-6H3,(H,20,24)
InChIKeyKCEQHHUYPOPZOZ-UHFFFAOYSA-N
XLogP3.12
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 51090894) is 1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)N(C)CCCNC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KCEQHHUYPOPZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4O/c1-11(2)22(6)9-7-8-20-14(24)12-10-21-23(15(3,4)5)13(12)16(17,18)19/h10-11H,7-9H2,1-6H3,(H,20,24).
What are the key properties of 1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 51090894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).