3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide

C25H24N6O3 — CID 145112264

IUPAC3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)Nc1ccc(Nc2[nH]nc(NCc3ccc(O)cc3)c2C(N)=O)cc1
InChIInChI=1S/C25H24N6O3/c1-15-4-2-3-5-20(15)25(34)29-18-10-8-17(9-11-18)28-24-21(22(26)33)23(30-31-24)27-14-16-6-12-19(32)13-7-16/h2-13,32H,14H2,1H3,(H2,26,33)(H,29,34)(H3,27,28,30,31)
InChIKeyFVWVZNJAXYBCHM-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.13
Rot. Bonds8

About 3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide

3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide (PubChem CID 145112264) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide
PubChem CID145112264
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)Nc1ccc(Nc2[nH]nc(NCc3ccc(O)cc3)c2C(N)=O)cc1
InChIInChI=1S/C25H24N6O3/c1-15-4-2-3-5-20(15)25(34)29-18-10-8-17(9-11-18)28-24-21(22(26)33)23(30-31-24)27-14-16-6-12-19(32)13-7-16/h2-13,32H,14H2,1H3,(H2,26,33)(H,29,34)(H3,27,28,30,31)
InChIKeyFVWVZNJAXYBCHM-UHFFFAOYSA-N
XLogP4.13
TPSA145.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 54.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide (CID 145112264) is 3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide is Cc1ccccc1C(=O)Nc1ccc(Nc2[nH]nc(NCc3ccc(O)cc3)c2C(N)=O)cc1.
What is the InChIKey of 3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide?
The InChIKey is FVWVZNJAXYBCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-15-4-2-3-5-20(15)25(34)29-18-10-8-17(9-11-18)28-24-21(22(26)33)23(30-31-24)27-14-16-6-12-19(32)13-7-16/h2-13,32H,14H2,1H3,(H2,26,33)(H,29,34)(H3,27,28,30,31).
What are the key properties of 3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 4.13, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 145112264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).