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

C24H30N6O3 — CID 121410155

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(morpholin-4-ylmethyl)anilino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(CN4CCOCC4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C24H30N6O3/c1-15-11-18(12-16(2)21(15)31)13-26-23-20(22(25)32)24(29-28-23)27-19-5-3-17(4-6-19)14-30-7-9-33-10-8-30/h3-6,11-12,31H,7-10,13-14H2,1-2H3,(H2,25,32)(H3,26,27,28,29)
InChIKeyQPFHJHUWEFVYFL-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.02
Rot. Bonds8

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

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(morpholin-4-ylmethyl)anilino]-1H-pyrazole-4-carboxamide (PubChem CID 121410155) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(morpholin-4-ylmethyl)anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(morpholin-4-ylmethyl)anilino]-1H-pyrazole-4-carboxamide
PubChem CID121410155
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(morpholin-4-ylmethyl)anilino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(CN4CCOCC4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C24H30N6O3/c1-15-11-18(12-16(2)21(15)31)13-26-23-20(22(25)32)24(29-28-23)27-19-5-3-17(4-6-19)14-30-7-9-33-10-8-30/h3-6,11-12,31H,7-10,13-14H2,1-2H3,(H2,25,32)(H3,26,27,28,29)
InChIKeyQPFHJHUWEFVYFL-UHFFFAOYSA-N
XLogP3.02
TPSA128.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.02
H-Bond Donors ≤ 55
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-[4-(morpholin-4-ylmethyl)anilino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(morpholin-4-ylmethyl)anilino]-1H-pyrazole-4-carboxamide (CID 121410155) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(morpholin-4-ylmethyl)anilino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(morpholin-4-ylmethyl)anilino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(morpholin-4-ylmethyl)anilino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(CN4CCOCC4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(morpholin-4-ylmethyl)anilino]-1H-pyrazole-4-carboxamide?
The InChIKey is QPFHJHUWEFVYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-15-11-18(12-16(2)21(15)31)13-26-23-20(22(25)32)24(29-28-23)27-19-5-3-17(4-6-19)14-30-7-9-33-10-8-30/h3-6,11-12,31H,7-10,13-14H2,1-2H3,(H2,25,32)(H3,26,27,28,29).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(morpholin-4-ylmethyl)anilino]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(morpholin-4-ylmethyl)anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 3.02, 8 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-ylmethyl)anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121410155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).