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

C24H24N6O2 — CID 121410187

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(-c4cccnc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C24H24N6O2/c1-14-10-16(11-15(2)21(14)31)12-27-23-20(22(25)32)24(30-29-23)28-19-7-5-17(6-8-19)18-4-3-9-26-13-18/h3-11,13,31H,12H2,1-2H3,(H2,25,32)(H3,27,28,29,30)
InChIKeyKZFKXHUDYPSZFQ-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.25
Rot. Bonds7

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

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide (PubChem CID 121410187) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide
PubChem CID121410187
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(-c4cccnc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C24H24N6O2/c1-14-10-16(11-15(2)21(14)31)12-27-23-20(22(25)32)24(30-29-23)28-19-7-5-17(6-8-19)18-4-3-9-26-13-18/h3-11,13,31H,12H2,1-2H3,(H2,25,32)(H3,27,28,29,30)
InChIKeyKZFKXHUDYPSZFQ-UHFFFAOYSA-N
XLogP4.25
TPSA128.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide (CID 121410187) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(-c4cccnc4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide?
The InChIKey is KZFKXHUDYPSZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-14-10-16(11-15(2)21(14)31)12-27-23-20(22(25)32)24(30-29-23)28-19-7-5-17(6-8-19)18-4-3-9-26-13-18/h3-11,13,31H,12H2,1-2H3,(H2,25,32)(H3,27,28,29,30).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121410187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).