N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide

C37H47ClN4O4 — CID 90670656

IUPACN-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide
SMILESCCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n(CCCC)n1
InChIInChI=1S/C37H47ClN4O4/c1-5-9-23-42-35(28-12-16-30(17-13-28)46-31-18-14-29(38)15-19-31)27-34(40-42)37(43)39-33-21-20-32(26-36(33)45-24-10-6-2)44-25-11-22-41(7-3)8-4/h12-21,26-27H,5-11,22-25H2,1-4H3,(H,39,43)
InChIKeyBVFXUNCGHDWVPP-UHFFFAOYSA-N
MW647.26 g/mol
LogP9.34
Rot. Bonds19

About N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide

N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 90670656) has the molecular formula C37H47ClN4O4 and a molecular weight of 647.26 g/mol. Its IUPAC name is N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide
PubChem CID90670656
Molecular FormulaC37H47ClN4O4
Molecular Weight647.26 g/mol
Exact Mass646.33
IUPAC NameN-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide
SMILESCCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n(CCCC)n1
InChIInChI=1S/C37H47ClN4O4/c1-5-9-23-42-35(28-12-16-30(17-13-28)46-31-18-14-29(38)15-19-31)27-34(40-42)37(43)39-33-21-20-32(26-36(33)45-24-10-6-2)44-25-11-22-41(7-3)8-4/h12-21,26-27H,5-11,22-25H2,1-4H3,(H,39,43)
InChIKeyBVFXUNCGHDWVPP-UHFFFAOYSA-N
XLogP9.34
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.26
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide
CID 90654928
3-[3-butyl-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699089
N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane
CID 142805826
3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 25144844
3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 59699189
3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 59699216
6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide
CID 86303919
3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699372
2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
CID 66977684
2-[4-(4-chlorophenoxy)phenoxy]-N,N-diethylethanamine
CID 21318117
5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carbohydrazide
CID 91871518
1-decyl-5-(4-fluorophenyl)-N-hydroxypyrazole-3-carboxamide
CID 177375928

Frequently Asked Questions

What is the IUPAC name of N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide (CID 90670656) is N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide is CCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n(CCCC)n1.
What is the InChIKey of N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide?
The InChIKey is BVFXUNCGHDWVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClN4O4/c1-5-9-23-42-35(28-12-16-30(17-13-28)46-31-18-14-29(38)15-19-31)27-34(40-42)37(43)39-33-21-20-32(26-36(33)45-24-10-6-2)44-25-11-22-41(7-3)8-4/h12-21,26-27H,5-11,22-25H2,1-4H3,(H,39,43).
What are the key properties of N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide?
N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 647.26 g/mol, XLogP of 9.34, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 90670656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).