3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide

C25H31N5O2 — CID 153252608

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCCCC4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H31N5O2/c1-16-12-19(13-17(2)23(16)31)15-27-25-22(24(26)32)21(28-29-25)14-18-6-8-20(9-7-18)30-10-4-3-5-11-30/h6-9,12-13,31H,3-5,10-11,14-15H2,1-2H3,(H2,26,32)(H2,27,28,29)
InChIKeyWTQDBWVHPSNOEE-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.02
Rot. Bonds7

About 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide (PubChem CID 153252608) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
PubChem CID153252608
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCCCC4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H31N5O2/c1-16-12-19(13-17(2)23(16)31)15-27-25-22(24(26)32)21(28-29-25)14-18-6-8-20(9-7-18)30-10-4-3-5-11-30/h6-9,12-13,31H,3-5,10-11,14-15H2,1-2H3,(H2,26,32)(H2,27,28,29)
InChIKeyWTQDBWVHPSNOEE-UHFFFAOYSA-N
XLogP4.02
TPSA107.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide (CID 153252608) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCCCC4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is WTQDBWVHPSNOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-16-12-19(13-17(2)23(16)31)15-27-25-22(24(26)32)21(28-29-25)14-18-6-8-20(9-7-18)30-10-4-3-5-11-30/h6-9,12-13,31H,3-5,10-11,14-15H2,1-2H3,(H2,26,32)(H2,27,28,29).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 153252608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).