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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Related Compounds

1-Methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 22374064
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 46928351
1H-Pyrazole-4-carboxamide, 5-cyano-1-(1,1-dimethylethyl)-N-methyl-
CID 175787
N-(3-ethoxypropyl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474450
1,5-dimethyl-N,N-dipropylpyrazole-4-carboxamide
CID 51076097
N-[3-[methyl(propan-2-yl)amino]propyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 53560643
1-[4-(1-Tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56814051
N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 56818095
N-[3-(cyclohexylamino)-3-oxopropyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
CID 72862716
N-[2-(cyclopropylamino)-2-oxoethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
CID 72879541
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 168272756
N-(cyclobutylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 33381566

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).