N'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide

C20H26F3N7O2 — CID 2810214

IUPACN'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)nn1C(C)(C)C
InChIInChI=1S/C20H26F3N7O2/c1-12-11-14(28-30(12)19(2,3)4)17(32)27-26-16(31)13-6-9-29(10-7-13)18-24-8-5-15(25-18)20(21,22)23/h5,8,11,13H,6-7,9-10H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyIOBQHFXDROSPFS-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.43
Rot. Bonds3

About N'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide

N'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide (PubChem CID 2810214) has the molecular formula C20H26F3N7O2 and a molecular weight of 453.47 g/mol. Its IUPAC name is N'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide.

Molecular Properties

Compound NameN'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide
PubChem CID2810214
Molecular FormulaC20H26F3N7O2
Molecular Weight453.47 g/mol
Exact Mass453.21
IUPAC NameN'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)nn1C(C)(C)C
InChIInChI=1S/C20H26F3N7O2/c1-12-11-14(28-30(12)19(2,3)4)17(32)27-26-16(31)13-6-9-29(10-7-13)18-24-8-5-15(25-18)20(21,22)23/h5,8,11,13H,6-7,9-10H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyIOBQHFXDROSPFS-UHFFFAOYSA-N
XLogP2.43
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide?
The IUPAC name of N'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide (CID 2810214) is N'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide.
What is the SMILES notation for N'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide?
The canonical SMILES for N'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide is Cc1cc(C(=O)NNC(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)nn1C(C)(C)C.
What is the InChIKey of N'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide?
The InChIKey is IOBQHFXDROSPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N7O2/c1-12-11-14(28-30(12)19(2,3)4)17(32)27-26-16(31)13-6-9-29(10-7-13)18-24-8-5-15(25-18)20(21,22)23/h5,8,11,13H,6-7,9-10H2,1-4H3,(H,26,31)(H,27,32).
What are the key properties of N'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide?
N'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide has a molecular weight of 453.47 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbohydrazide is sourced from PubChem (CID 2810214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).