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

C30H33ClN4O3 — CID 86304070

IUPAC3-[4-(4-chlorophenoxy)phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]-1-methylpyrazole-5-carboxamide
SMILESCCN(CC)CCCOc1ccc(NC(=O)c2cc(-c3ccc(Oc4ccc(Cl)cc4)cc3)nn2C)cc1
InChIInChI=1S/C30H33ClN4O3/c1-4-35(5-2)19-6-20-37-25-17-11-24(12-18-25)32-30(36)29-21-28(33-34(29)3)22-7-13-26(14-8-22)38-27-15-9-23(31)10-16-27/h7-18,21H,4-6,19-20H2,1-3H3,(H,32,36)
InChIKeyXYDZKGIDCAIXFJ-UHFFFAOYSA-N
MW533.07 g/mol
LogP6.90
Rot. Bonds12

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

3-[4-(4-chlorophenoxy)phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]-1-methylpyrazole-5-carboxamide (PubChem CID 86304070) has the molecular formula C30H33ClN4O3 and a molecular weight of 533.07 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]-1-methylpyrazole-5-carboxamide
PubChem CID86304070
Molecular FormulaC30H33ClN4O3
Molecular Weight533.07 g/mol
Exact Mass532.22
IUPAC Name3-[4-(4-chlorophenoxy)phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]-1-methylpyrazole-5-carboxamide
SMILESCCN(CC)CCCOc1ccc(NC(=O)c2cc(-c3ccc(Oc4ccc(Cl)cc4)cc3)nn2C)cc1
InChIInChI=1S/C30H33ClN4O3/c1-4-35(5-2)19-6-20-37-25-17-11-24(12-18-25)32-30(36)29-21-28(33-34(29)3)22-7-13-26(14-8-22)38-27-15-9-23(31)10-16-27/h7-18,21H,4-6,19-20H2,1-3H3,(H,32,36)
InChIKeyXYDZKGIDCAIXFJ-UHFFFAOYSA-N
XLogP6.90
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]-1-methylpyrazole-5-carboxamide (CID 86304070) is 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]-1-methylpyrazole-5-carboxamide is CCN(CC)CCCOc1ccc(NC(=O)c2cc(-c3ccc(Oc4ccc(Cl)cc4)cc3)nn2C)cc1.
What is the InChIKey of 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is XYDZKGIDCAIXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O3/c1-4-35(5-2)19-6-20-37-25-17-11-24(12-18-25)32-30(36)29-21-28(33-34(29)3)22-7-13-26(14-8-22)38-27-15-9-23(31)10-16-27/h7-18,21H,4-6,19-20H2,1-3H3,(H,32,36).
What are the key properties of 3-[4-(4-chlorophenoxy)phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]-1-methylpyrazole-5-carboxamide?
3-[4-(4-chlorophenoxy)phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 533.07 g/mol, XLogP of 6.90, 12 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-[3-(diethylamino)propoxy]phenyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 86304070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).