5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide

C25H31N5O4 — CID 171827599

IUPAC5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(O)c(C)c1-n1nc(-c2cccc(OCCCN3CCOCC3)c2)c(C(N)=O)c1N
InChIInChI=1S/C25H31N5O4/c1-16-7-8-20(31)17(2)23(16)30-24(26)21(25(27)32)22(28-30)18-5-3-6-19(15-18)34-12-4-9-29-10-13-33-14-11-29/h3,5-8,15,31H,4,9-14,26H2,1-2H3,(H2,27,32)
InChIKeyIVJFVHVFDKRXSF-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.64
Rot. Bonds8

About 5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide

5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 171827599) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide
PubChem CID171827599
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(O)c(C)c1-n1nc(-c2cccc(OCCCN3CCOCC3)c2)c(C(N)=O)c1N
InChIInChI=1S/C25H31N5O4/c1-16-7-8-20(31)17(2)23(16)30-24(26)21(25(27)32)22(28-30)18-5-3-6-19(15-18)34-12-4-9-29-10-13-33-14-11-29/h3,5-8,15,31H,4,9-14,26H2,1-2H3,(H2,27,32)
InChIKeyIVJFVHVFDKRXSF-UHFFFAOYSA-N
XLogP2.64
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)-2-pyridinyl]pyrazole-4-carboxamide
CID 171827674
2-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 69046538
2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine
CID 159360431
[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine
CID 146311874
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone
CID 21451803
4-[3-(3-iodophenoxy)propyl]morpholine
CID 47520354
3-[5-amino-3-(furan-2-yl)-4-methylpyrazol-1-yl]-2,4-dimethylphenol
CID 171827622
4-[3-(3-propan-2-ylphenoxy)propyl]morpholine
CID 42562888
5-ethyl-4-(3-hydroxyphenyl)-2-methyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide
CID 3608616
4-(3-fluorophenyl)-2-methyl-1-(3-morpholin-4-ylpropyl)-5-propylpyrrole-3-carboxamide
CID 3746110
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide (CID 171827599) is 5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide is Cc1ccc(O)c(C)c1-n1nc(-c2cccc(OCCCN3CCOCC3)c2)c(C(N)=O)c1N.
What is the InChIKey of 5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is IVJFVHVFDKRXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-16-7-8-20(31)17(2)23(16)30-24(26)21(25(27)32)22(28-30)18-5-3-6-19(15-18)34-12-4-9-29-10-13-33-14-11-29/h3,5-8,15,31H,4,9-14,26H2,1-2H3,(H2,27,32).
What are the key properties of 5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 171827599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).