3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide

C19H21FN4OS — CID 1455360

IUPAC3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1ncc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C19H21FN4OS/c1-19(2,3)16-10-15(24(4)23-16)17(25)22-18-21-11-14(26-18)9-12-5-7-13(20)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,21,22,25)
InChIKeyPLQHBHXDZLTHNT-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.16
Rot. Bonds4

About 3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 1455360) has the molecular formula C19H21FN4OS and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide
PubChem CID1455360
Molecular FormulaC19H21FN4OS
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC Name3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1ncc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C19H21FN4OS/c1-19(2,3)16-10-15(24(4)23-16)17(25)22-18-21-11-14(26-18)9-12-5-7-13(20)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,21,22,25)
InChIKeyPLQHBHXDZLTHNT-UHFFFAOYSA-N
XLogP4.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide (CID 1455360) is 3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)Nc1ncc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is PLQHBHXDZLTHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4OS/c1-19(2,3)16-10-15(24(4)23-16)17(25)22-18-21-11-14(26-18)9-12-5-7-13(20)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,21,22,25).
What are the key properties of 3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 1455360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).