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

C25H25FN6O2 — CID 121439971

IUPAC5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(Nc4ccc(F)cc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H25FN6O2/c1-14-11-16(12-15(2)22(14)33)13-28-24-21(23(27)34)25(32-31-24)30-20-9-7-19(8-10-20)29-18-5-3-17(26)4-6-18/h3-12,29,33H,13H2,1-2H3,(H2,27,34)(H3,28,30,31,32)
InChIKeyPFTWYTMPALSCFG-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.07
Rot. Bonds8

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

5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 121439971) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID121439971
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(Nc4ccc(F)cc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H25FN6O2/c1-14-11-16(12-15(2)22(14)33)13-28-24-21(23(27)34)25(32-31-24)30-20-9-7-19(8-10-20)29-18-5-3-17(26)4-6-18/h3-12,29,33H,13H2,1-2H3,(H2,27,34)(H3,28,30,31,32)
InChIKeyPFTWYTMPALSCFG-UHFFFAOYSA-N
XLogP5.07
TPSA128.09 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.51
LogP ≤ 55.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 121439971) is 5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(Nc4ccc(F)cc4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is PFTWYTMPALSCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-14-11-16(12-15(2)22(14)33)13-28-24-21(23(27)34)25(32-31-24)30-20-9-7-19(8-10-20)29-18-5-3-17(26)4-6-18/h3-12,29,33H,13H2,1-2H3,(H2,27,34)(H3,28,30,31,32).
What are the key properties of 5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 5.07, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121439971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).