5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

C25H32N6O3 — CID 121410171

IUPAC5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(N4CC(C)OC(C)C4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H32N6O3/c1-14-9-18(10-15(2)22(14)32)11-27-24-21(23(26)33)25(30-29-24)28-19-5-7-20(8-6-19)31-12-16(3)34-17(4)13-31/h5-10,16-17,32H,11-13H2,1-4H3,(H2,26,33)(H3,27,28,29,30)
InChIKeyJQRLMAXFRRUBFO-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.80
Rot. Bonds7

About 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 121410171) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID121410171
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(N4CC(C)OC(C)C4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H32N6O3/c1-14-9-18(10-15(2)22(14)32)11-27-24-21(23(26)33)25(30-29-24)28-19-5-7-20(8-6-19)31-12-16(3)34-17(4)13-31/h5-10,16-17,32H,11-13H2,1-4H3,(H2,26,33)(H3,27,28,29,30)
InChIKeyJQRLMAXFRRUBFO-UHFFFAOYSA-N
XLogP3.80
TPSA128.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 121410171) is 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(N4CC(C)OC(C)C4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is JQRLMAXFRRUBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-14-9-18(10-15(2)22(14)32)11-27-24-21(23(26)33)25(30-29-24)28-19-5-7-20(8-6-19)31-12-16(3)34-17(4)13-31/h5-10,16-17,32H,11-13H2,1-4H3,(H2,26,33)(H3,27,28,29,30).
What are the key properties of 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 3.80, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121410171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).