5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide

C26H25FN6O3 — CID 145112281

IUPAC5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCC(F)c1ccc(C(=O)Nc2ccc(Nc3[nH]nc(NCc4ccc(O)cc4)c3C(N)=O)cc2)cc1
InChIInChI=1S/C26H25FN6O3/c1-15(27)17-4-6-18(7-5-17)26(36)31-20-10-8-19(9-11-20)30-25-22(23(28)35)24(32-33-25)29-14-16-2-12-21(34)13-3-16/h2-13,15,34H,14H2,1H3,(H2,28,35)(H,31,36)(H3,29,30,32,33)
InChIKeyMTFIBTOBQAYJDS-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.85
Rot. Bonds9

About 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 145112281) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID145112281
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCC(F)c1ccc(C(=O)Nc2ccc(Nc3[nH]nc(NCc4ccc(O)cc4)c3C(N)=O)cc2)cc1
InChIInChI=1S/C26H25FN6O3/c1-15(27)17-4-6-18(7-5-17)26(36)31-20-10-8-19(9-11-20)30-25-22(23(28)35)24(32-33-25)29-14-16-2-12-21(34)13-3-16/h2-13,15,34H,14H2,1H3,(H2,28,35)(H,31,36)(H3,29,30,32,33)
InChIKeyMTFIBTOBQAYJDS-UHFFFAOYSA-N
XLogP4.85
TPSA145.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 54.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 145112281) is 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide is CC(F)c1ccc(C(=O)Nc2ccc(Nc3[nH]nc(NCc4ccc(O)cc4)c3C(N)=O)cc2)cc1.
What is the InChIKey of 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is MTFIBTOBQAYJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-15(27)17-4-6-18(7-5-17)26(36)31-20-10-8-19(9-11-20)30-25-22(23(28)35)24(32-33-25)29-14-16-2-12-21(34)13-3-16/h2-13,15,34H,14H2,1H3,(H2,28,35)(H,31,36)(H3,29,30,32,33).
What are the key properties of 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 488.52 g/mol, XLogP of 4.85, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 145112281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).