3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide

C25H33N7O2 — CID 161123077

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(Cc2[nH]nc(NCc3cc(C)c(O)c(C)c3)c2C(N)=O)cnc1N1CCN(C)CC1
InChIInChI=1S/C25H33N7O2/c1-15-9-18(10-16(2)22(15)33)13-27-24-21(23(26)34)20(29-30-24)12-19-11-17(3)25(28-14-19)32-7-5-31(4)6-8-32/h9-11,14,33H,5-8,12-13H2,1-4H3,(H2,26,34)(H2,27,29,30)
InChIKeyWRPMWYZEDJRPPF-UHFFFAOYSA-N
MW463.59 g/mol
LogP2.49
Rot. Bonds7

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

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 161123077) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID161123077
Molecular FormulaC25H33N7O2
Molecular Weight463.59 g/mol
Exact Mass463.27
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(Cc2[nH]nc(NCc3cc(C)c(O)c(C)c3)c2C(N)=O)cnc1N1CCN(C)CC1
InChIInChI=1S/C25H33N7O2/c1-15-9-18(10-16(2)22(15)33)13-27-24-21(23(26)34)20(29-30-24)12-19-11-17(3)25(28-14-19)32-7-5-31(4)6-8-32/h9-11,14,33H,5-8,12-13H2,1-4H3,(H2,26,34)(H2,27,29,30)
InChIKeyWRPMWYZEDJRPPF-UHFFFAOYSA-N
XLogP2.49
TPSA123.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide (CID 161123077) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide is Cc1cc(Cc2[nH]nc(NCc3cc(C)c(O)c(C)c3)c2C(N)=O)cnc1N1CCN(C)CC1.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is WRPMWYZEDJRPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-15-9-18(10-16(2)22(15)33)13-27-24-21(23(26)34)20(29-30-24)12-19-11-17(3)25(28-14-19)32-7-5-31(4)6-8-32/h9-11,14,33H,5-8,12-13H2,1-4H3,(H2,26,34)(H2,27,29,30).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 463.59 g/mol, XLogP of 2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 161123077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).