5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

C25H32N6O3 — CID 145112231

IUPAC5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(C4CC(C)OC(C)C4)nc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H32N6O3/c1-13-7-17(8-14(2)22(13)32)11-28-24-21(23(26)33)25(31-30-24)29-19-5-6-20(27-12-19)18-9-15(3)34-16(4)10-18/h5-8,12,15-16,18,32H,9-11H2,1-4H3,(H2,26,33)(H3,28,29,30,31)
InChIKeyUUOFBFSSNKFABY-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.25
Rot. Bonds7

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

5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 145112231) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID145112231
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(C4CC(C)OC(C)C4)nc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H32N6O3/c1-13-7-17(8-14(2)22(13)32)11-28-24-21(23(26)33)25(31-30-24)29-19-5-6-20(27-12-19)18-9-15(3)34-16(4)10-18/h5-8,12,15-16,18,32H,9-11H2,1-4H3,(H2,26,33)(H3,28,29,30,31)
InChIKeyUUOFBFSSNKFABY-UHFFFAOYSA-N
XLogP4.25
TPSA138.18 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 ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 145112231) is 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(C4CC(C)OC(C)C4)nc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is UUOFBFSSNKFABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-13-7-17(8-14(2)22(13)32)11-28-24-21(23(26)33)25(31-30-24)29-19-5-6-20(27-12-19)18-9-15(3)34-16(4)10-18/h5-8,12,15-16,18,32H,9-11H2,1-4H3,(H2,26,33)(H3,28,29,30,31).
What are the key properties of 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 4.25, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 145112231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).