3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide

C27H28N6O3 — CID 126729091

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(Nc3[nH]nc(NCc4cc(C)c(O)c(C)c4)c3C(N)=O)cc2)cc1
InChIInChI=1S/C27H28N6O3/c1-15-4-6-19(7-5-15)27(36)31-21-10-8-20(9-11-21)30-26-22(24(28)35)25(32-33-26)29-14-18-12-16(2)23(34)17(3)13-18/h4-13,34H,14H2,1-3H3,(H2,28,35)(H,31,36)(H3,29,30,32,33)
InChIKeyIPRDEXWUUKYJFS-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.75
Rot. Bonds8

About 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide (PubChem CID 126729091) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide
PubChem CID126729091
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(Nc3[nH]nc(NCc4cc(C)c(O)c(C)c4)c3C(N)=O)cc2)cc1
InChIInChI=1S/C27H28N6O3/c1-15-4-6-19(7-5-15)27(36)31-21-10-8-20(9-11-21)30-26-22(24(28)35)25(32-33-26)29-14-18-12-16(2)23(34)17(3)13-18/h4-13,34H,14H2,1-3H3,(H2,28,35)(H,31,36)(H3,29,30,32,33)
InChIKeyIPRDEXWUUKYJFS-UHFFFAOYSA-N
XLogP4.75
TPSA145.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 54.75
H-Bond Donors ≤ 56
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-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide (CID 126729091) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide is Cc1ccc(C(=O)Nc2ccc(Nc3[nH]nc(NCc4cc(C)c(O)c(C)c4)c3C(N)=O)cc2)cc1.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide?
The InChIKey is IPRDEXWUUKYJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-15-4-6-19(7-5-15)27(36)31-21-10-8-20(9-11-21)30-26-22(24(28)35)25(32-33-26)29-14-18-12-16(2)23(34)17(3)13-18/h4-13,34H,14H2,1-3H3,(H2,28,35)(H,31,36)(H3,29,30,32,33).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 4.75, 8 rotatable bonds, 6 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-[(4-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 126729091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).