3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide

C24H29FN6O3 — CID 146526837

IUPAC3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(N4CCOCC4)c(F)c3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C24H29FN6O3/c1-3-16-11-15(10-14(2)21(16)32)13-27-23-20(22(26)33)24(30-29-23)28-17-4-5-19(18(25)12-17)31-6-8-34-9-7-31/h4-5,10-12,32H,3,6-9,13H2,1-2H3,(H2,26,33)(H3,27,28,29,30)
InChIKeyHZTZNSNMIVGRGO-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.42
Rot. Bonds8

About 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide

3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide (PubChem CID 146526837) has the molecular formula C24H29FN6O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide
PubChem CID146526837
Molecular FormulaC24H29FN6O3
Molecular Weight468.53 g/mol
Exact Mass468.23
IUPAC Name3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(N4CCOCC4)c(F)c3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C24H29FN6O3/c1-3-16-11-15(10-14(2)21(16)32)13-27-23-20(22(26)33)24(30-29-23)28-17-4-5-19(18(25)12-17)31-6-8-34-9-7-31/h4-5,10-12,32H,3,6-9,13H2,1-2H3,(H2,26,33)(H3,27,28,29,30)
InChIKeyHZTZNSNMIVGRGO-UHFFFAOYSA-N
XLogP3.42
TPSA128.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.42
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-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide (CID 146526837) is 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide is CCc1cc(CNc2n[nH]c(Nc3ccc(N4CCOCC4)c(F)c3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide?
The InChIKey is HZTZNSNMIVGRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O3/c1-3-16-11-15(10-14(2)21(16)32)13-27-23-20(22(26)33)24(30-29-23)28-17-4-5-19(18(25)12-17)31-6-8-34-9-7-31/h4-5,10-12,32H,3,6-9,13H2,1-2H3,(H2,26,33)(H3,27,28,29,30).
What are the key properties of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide?
3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide has a molecular weight of 468.53 g/mol, XLogP of 3.42, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146526837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).