1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide

C34H36Cl2FN3O3 — CID 89244707

IUPAC1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide
SMILESC=C(OC)[C@@H](Cc1ccc(O)cc1)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(C)c1CCCCCCc1ccc(F)cc1
InChIInChI=1S/C34H36Cl2FN3O3/c1-22-29(9-7-5-4-6-8-24-10-15-27(37)16-11-24)33(39-40(22)32-19-14-26(35)21-30(32)36)34(42)38-31(23(2)43-3)20-25-12-17-28(41)18-13-25/h10-19,21,31,41H,2,4-9,20H2,1,3H3,(H,38,42)/t31-/m1/s1
InChIKeyRCTCYPPCQQKULQ-WJOKGBTCSA-N
MW624.58 g/mol
LogP8.18
Rot. Bonds14

About 1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide (PubChem CID 89244707) has the molecular formula C34H36Cl2FN3O3 and a molecular weight of 624.58 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide
PubChem CID89244707
Molecular FormulaC34H36Cl2FN3O3
Molecular Weight624.58 g/mol
Exact Mass623.21
IUPAC Name1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide
SMILESC=C(OC)[C@@H](Cc1ccc(O)cc1)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(C)c1CCCCCCc1ccc(F)cc1
InChIInChI=1S/C34H36Cl2FN3O3/c1-22-29(9-7-5-4-6-8-24-10-15-27(37)16-11-24)33(39-40(22)32-19-14-26(35)21-30(32)36)34(42)38-31(23(2)43-3)20-25-12-17-28(41)18-13-25/h10-19,21,31,41H,2,4-9,20H2,1,3H3,(H,38,42)/t31-/m1/s1
InChIKeyRCTCYPPCQQKULQ-WJOKGBTCSA-N
XLogP8.18
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.58
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide (CID 89244707) is 1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide is C=C(OC)[C@@H](Cc1ccc(O)cc1)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(C)c1CCCCCCc1ccc(F)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide?
The InChIKey is RCTCYPPCQQKULQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H36Cl2FN3O3/c1-22-29(9-7-5-4-6-8-24-10-15-27(37)16-11-24)33(39-40(22)32-19-14-26(35)21-30(32)36)34(42)38-31(23(2)43-3)20-25-12-17-28(41)18-13-25/h10-19,21,31,41H,2,4-9,20H2,1,3H3,(H,38,42)/t31-/m1/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide has a molecular weight of 624.58 g/mol, XLogP of 8.18, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-[6-(4-fluorophenyl)hexyl]-N-[(2R)-1-(4-hydroxyphenyl)-3-methoxybut-3-en-2-yl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 89244707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).