5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

C15H16F2N4OS — CID 75391843

IUPAC5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESC#CCN(C(=O)c1cnn(CC(C)C)c1C(F)F)c1nccs1
InChIInChI=1S/C15H16F2N4OS/c1-4-6-20(15-18-5-7-23-15)14(22)11-8-19-21(9-10(2)3)12(11)13(16)17/h1,5,7-8,10,13H,6,9H2,2-3H3
InChIKeyPKALEJSKBXLLMA-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.21
Rot. Bonds6

About 5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 75391843) has the molecular formula C15H16F2N4OS and a molecular weight of 338.38 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID75391843
Molecular FormulaC15H16F2N4OS
Molecular Weight338.38 g/mol
Exact Mass338.10
IUPAC Name5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESC#CCN(C(=O)c1cnn(CC(C)C)c1C(F)F)c1nccs1
InChIInChI=1S/C15H16F2N4OS/c1-4-6-20(15-18-5-7-23-15)14(22)11-8-19-21(9-10(2)3)12(11)13(16)17/h1,5,7-8,10,13H,6,9H2,2-3H3
InChIKeyPKALEJSKBXLLMA-UHFFFAOYSA-N
XLogP3.21
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 75391843) is 5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is C#CCN(C(=O)c1cnn(CC(C)C)c1C(F)F)c1nccs1.
What is the InChIKey of 5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is PKALEJSKBXLLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4OS/c1-4-6-20(15-18-5-7-23-15)14(22)11-8-19-21(9-10(2)3)12(11)13(16)17/h1,5,7-8,10,13H,6,9H2,2-3H3.
What are the key properties of 5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 338.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(2-methylpropyl)-N-prop-2-ynyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 75391843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).