N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide

C16H20FN3O3 — CID 118552840

IUPACN-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccc(O)cc2F)CC(C)(C)O)n[nH]1
InChIInChI=1S/C16H20FN3O3/c1-10-6-14(19-18-10)15(22)20(9-16(2,3)23)8-11-4-5-12(21)7-13(11)17/h4-7,21,23H,8-9H2,1-3H3,(H,18,19)
InChIKeyVFYVLDAKFDHDCD-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.98
Rot. Bonds5

About N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide

N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 118552840) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID118552840
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC NameN-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccc(O)cc2F)CC(C)(C)O)n[nH]1
InChIInChI=1S/C16H20FN3O3/c1-10-6-14(19-18-10)15(22)20(9-16(2,3)23)8-11-4-5-12(21)7-13(11)17/h4-7,21,23H,8-9H2,1-3H3,(H,18,19)
InChIKeyVFYVLDAKFDHDCD-UHFFFAOYSA-N
XLogP1.98
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide (CID 118552840) is N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N(Cc2ccc(O)cc2F)CC(C)(C)O)n[nH]1.
What is the InChIKey of N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is VFYVLDAKFDHDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-10-6-14(19-18-10)15(22)20(9-16(2,3)23)8-11-4-5-12(21)7-13(11)17/h4-7,21,23H,8-9H2,1-3H3,(H,18,19).
What are the key properties of N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide?
N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 321.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4-hydroxyphenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118552840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).