3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide

C25H31FN6O2 — CID 146527622

IUPAC3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(N4CCC(F)CC4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H31FN6O2/c1-3-17-13-16(12-15(2)22(17)33)14-28-24-21(23(27)34)25(31-30-24)29-19-4-6-20(7-5-19)32-10-8-18(26)9-11-32/h4-7,12-13,18,33H,3,8-11,14H2,1-2H3,(H2,27,34)(H3,28,29,30,31)
InChIKeyIKQZVKMLPAFAGW-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.38
Rot. Bonds8

About 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide

3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide (PubChem CID 146527622) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide
PubChem CID146527622
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(N4CCC(F)CC4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H31FN6O2/c1-3-17-13-16(12-15(2)22(17)33)14-28-24-21(23(27)34)25(31-30-24)29-19-4-6-20(7-5-19)32-10-8-18(26)9-11-32/h4-7,12-13,18,33H,3,8-11,14H2,1-2H3,(H2,27,34)(H3,28,29,30,31)
InChIKeyIKQZVKMLPAFAGW-UHFFFAOYSA-N
XLogP4.38
TPSA119.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide (CID 146527622) is 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide is CCc1cc(CNc2n[nH]c(Nc3ccc(N4CCC(F)CC4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide?
The InChIKey is IKQZVKMLPAFAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-3-17-13-16(12-15(2)22(17)33)14-28-24-21(23(27)34)25(31-30-24)29-19-4-6-20(7-5-19)32-10-8-18(26)9-11-32/h4-7,12-13,18,33H,3,8-11,14H2,1-2H3,(H2,27,34)(H3,28,29,30,31).
What are the key properties of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide?
3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 4.38, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-(4-fluoropiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146527622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).