N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide

C23H22FN3O3 — CID 176599788

IUPACN-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide
SMILESCc1ccc(C(NC(=O)c2cc(C#CC(C)O)n(C)n2)c2cc(F)ccc2O)cc1
InChIInChI=1S/C23H22FN3O3/c1-14-4-7-16(8-5-14)22(19-12-17(24)9-11-21(19)29)25-23(30)20-13-18(27(3)26-20)10-6-15(2)28/h4-5,7-9,11-13,15,22,28-29H,1-3H3,(H,25,30)
InChIKeyTZDBZIUQMBGUSH-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.82
Rot. Bonds4

About N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide

N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide (PubChem CID 176599788) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide
PubChem CID176599788
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC NameN-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide
SMILESCc1ccc(C(NC(=O)c2cc(C#CC(C)O)n(C)n2)c2cc(F)ccc2O)cc1
InChIInChI=1S/C23H22FN3O3/c1-14-4-7-16(8-5-14)22(19-12-17(24)9-11-21(19)29)25-23(30)20-13-18(27(3)26-20)10-6-15(2)28/h4-5,7-9,11-13,15,22,28-29H,1-3H3,(H,25,30)
InChIKeyTZDBZIUQMBGUSH-UHFFFAOYSA-N
XLogP2.82
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide
CID 176599167
N-[(S)-(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide
CID 176598912
N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-5-fluoro-6-methylpyridine-2-carboxamide
CID 176599294
N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide
CID 176599521
N-[(S)-(5-fluoro-2-hydroxyphenyl)-phenylmethyl]-6-methylpyridine-2-carboxamide
CID 176599346
N-[(R)-(5-fluoro-2-hydroxyphenyl)-phenylmethyl]-6-methylpyridine-2-carboxamide
CID 176599439
N-[(3,4-difluorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-4-methylpyridine-2-carboxamide
CID 176599765
N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide
CID 176599410
4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide
CID 176599728
N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]pyridine-2-carboxamide
CID 176599723
N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[4-[methyl-(1-methylazetidin-3-yl)amino]but-1-ynyl]pyridine-2-carboxamide
CID 176599042
N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-4-[2-[1-(hydroxymethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide
CID 176599474

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide (CID 176599788) is N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide is Cc1ccc(C(NC(=O)c2cc(C#CC(C)O)n(C)n2)c2cc(F)ccc2O)cc1.
What is the InChIKey of N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is TZDBZIUQMBGUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-14-4-7-16(8-5-14)22(19-12-17(24)9-11-21(19)29)25-23(30)20-13-18(27(3)26-20)10-6-15(2)28/h4-5,7-9,11-13,15,22,28-29H,1-3H3,(H,25,30).
What are the key properties of N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide?
N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 176599788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).