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

C23H28N6O3 — CID 121410180

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(N4CCOCC4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C23H28N6O3/c1-14-11-16(12-15(2)20(14)30)13-25-22-19(21(24)31)23(28-27-22)26-17-3-5-18(6-4-17)29-7-9-32-10-8-29/h3-6,11-12,30H,7-10,13H2,1-2H3,(H2,24,31)(H3,25,26,27,28)
InChIKeyAWTYZRBONKSIES-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.02
Rot. Bonds7

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

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide (PubChem CID 121410180) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide
PubChem CID121410180
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(N4CCOCC4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C23H28N6O3/c1-14-11-16(12-15(2)20(14)30)13-25-22-19(21(24)31)23(28-27-22)26-17-3-5-18(6-4-17)29-7-9-32-10-8-29/h3-6,11-12,30H,7-10,13H2,1-2H3,(H2,24,31)(H3,25,26,27,28)
InChIKeyAWTYZRBONKSIES-UHFFFAOYSA-N
XLogP3.02
TPSA128.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide (CID 121410180) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(N4CCOCC4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide?
The InChIKey is AWTYZRBONKSIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-14-11-16(12-15(2)20(14)30)13-25-22-19(21(24)31)23(28-27-22)26-17-3-5-18(6-4-17)29-7-9-32-10-8-29/h3-6,11-12,30H,7-10,13H2,1-2H3,(H2,24,31)(H3,25,26,27,28).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 5 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-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121410180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).