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

C23H28N6O3 — CID 146527211

IUPAC5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCC1CC(c2ccc(Nc3[nH]nc(NCc4ccc(O)cc4)c3C(N)=O)cn2)CC(C)O1
InChIInChI=1S/C23H28N6O3/c1-13-9-16(10-14(2)32-13)19-8-5-17(12-25-19)27-23-20(21(24)31)22(28-29-23)26-11-15-3-6-18(30)7-4-15/h3-8,12-14,16,30H,9-11H2,1-2H3,(H2,24,31)(H3,26,27,28,29)
InChIKeyAADARYKGANDHBO-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.64
Rot. Bonds7

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

5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 146527211) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID146527211
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCC1CC(c2ccc(Nc3[nH]nc(NCc4ccc(O)cc4)c3C(N)=O)cn2)CC(C)O1
InChIInChI=1S/C23H28N6O3/c1-13-9-16(10-14(2)32-13)19-8-5-17(12-25-19)27-23-20(21(24)31)22(28-29-23)26-11-15-3-6-18(30)7-4-15/h3-8,12-14,16,30H,9-11H2,1-2H3,(H2,24,31)(H3,26,27,28,29)
InChIKeyAADARYKGANDHBO-UHFFFAOYSA-N
XLogP3.64
TPSA138.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.64
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-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 146527211) is 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide is CC1CC(c2ccc(Nc3[nH]nc(NCc4ccc(O)cc4)c3C(N)=O)cn2)CC(C)O1.
What is the InChIKey of 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is AADARYKGANDHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-13-9-16(10-14(2)32-13)19-8-5-17(12-25-19)27-23-20(21(24)31)22(28-29-23)26-11-15-3-6-18(30)7-4-15/h3-8,12-14,16,30H,9-11H2,1-2H3,(H2,24,31)(H3,26,27,28,29).
What are the key properties of 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 3.64, 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-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146527211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).