3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide

C29H31ClN4O3 — CID 90670654

IUPAC3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide
SMILESCCN(CC)CCOc1ccc(NC(=O)c2cc(-c3ccc(Oc4ccc(Cl)cc4)cc3)nn2C)cc1
InChIInChI=1S/C29H31ClN4O3/c1-4-34(5-2)18-19-36-24-16-10-23(11-17-24)31-29(35)28-20-27(32-33(28)3)21-6-12-25(13-7-21)37-26-14-8-22(30)9-15-26/h6-17,20H,4-5,18-19H2,1-3H3,(H,31,35)
InChIKeyCMJBNFZQDALATH-UHFFFAOYSA-N
MW519.05 g/mol
LogP6.51
Rot. Bonds11

About 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide

3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide (PubChem CID 90670654) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide
PubChem CID90670654
Molecular FormulaC29H31ClN4O3
Molecular Weight519.05 g/mol
Exact Mass518.21
IUPAC Name3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide
SMILESCCN(CC)CCOc1ccc(NC(=O)c2cc(-c3ccc(Oc4ccc(Cl)cc4)cc3)nn2C)cc1
InChIInChI=1S/C29H31ClN4O3/c1-4-34(5-2)18-19-36-24-16-10-23(11-17-24)31-29(35)28-20-27(32-33(28)3)21-6-12-25(13-7-21)37-26-14-8-22(30)9-15-26/h6-17,20H,4-5,18-19H2,1-3H3,(H,31,35)
InChIKeyCMJBNFZQDALATH-UHFFFAOYSA-N
XLogP6.51
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide (CID 90670654) is 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide is CCN(CC)CCOc1ccc(NC(=O)c2cc(-c3ccc(Oc4ccc(Cl)cc4)cc3)nn2C)cc1.
What is the InChIKey of 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is CMJBNFZQDALATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-4-34(5-2)18-19-36-24-16-10-23(11-17-24)31-29(35)28-20-27(32-33(28)3)21-6-12-25(13-7-21)37-26-14-8-22(30)9-15-26/h6-17,20H,4-5,18-19H2,1-3H3,(H,31,35).
What are the key properties of 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide?
3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 519.05 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 90670654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).