3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide

C25H26N6O2 — CID 146527624

IUPAC3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(-c4cccnc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H26N6O2/c1-3-17-12-16(11-15(2)22(17)32)13-28-24-21(23(26)33)25(31-30-24)29-20-8-6-18(7-9-20)19-5-4-10-27-14-19/h4-12,14,32H,3,13H2,1-2H3,(H2,26,33)(H3,28,29,30,31)
InChIKeyQAAGBBZXWUKMTN-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.50
Rot. Bonds8

About 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide

3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide (PubChem CID 146527624) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide
PubChem CID146527624
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(-c4cccnc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H26N6O2/c1-3-17-12-16(11-15(2)22(17)32)13-28-24-21(23(26)33)25(31-30-24)29-20-8-6-18(7-9-20)19-5-4-10-27-14-19/h4-12,14,32H,3,13H2,1-2H3,(H2,26,33)(H3,28,29,30,31)
InChIKeyQAAGBBZXWUKMTN-UHFFFAOYSA-N
XLogP4.50
TPSA128.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide (CID 146527624) is 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide is CCc1cc(CNc2n[nH]c(Nc3ccc(-c4cccnc4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide?
The InChIKey is QAAGBBZXWUKMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-3-17-12-16(11-15(2)22(17)32)13-28-24-21(23(26)33)25(31-30-24)29-20-8-6-18(7-9-20)19-5-4-10-27-14-19/h4-12,14,32H,3,13H2,1-2H3,(H2,26,33)(H3,28,29,30,31).
What are the key properties of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide?
3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 4.50, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146527624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).