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

C22H25FN6O2 — CID 121432036

IUPAC5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NCc2ccc(O)cc2)n[nH]c1Nc1ccc(N2CCC(F)CC2)cc1
InChIInChI=1S/C22H25FN6O2/c23-15-9-11-29(12-10-15)17-5-3-16(4-6-17)26-22-19(20(24)31)21(27-28-22)25-13-14-1-7-18(30)8-2-14/h1-8,15,30H,9-13H2,(H2,24,31)(H3,25,26,27,28)
InChIKeyNFVWVTJQCHYKMJ-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.51
Rot. Bonds7

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

5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 121432036) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID121432036
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NCc2ccc(O)cc2)n[nH]c1Nc1ccc(N2CCC(F)CC2)cc1
InChIInChI=1S/C22H25FN6O2/c23-15-9-11-29(12-10-15)17-5-3-16(4-6-17)26-22-19(20(24)31)21(27-28-22)25-13-14-1-7-18(30)8-2-14/h1-8,15,30H,9-13H2,(H2,24,31)(H3,25,26,27,28)
InChIKeyNFVWVTJQCHYKMJ-UHFFFAOYSA-N
XLogP3.51
TPSA119.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 121432036) is 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(NCc2ccc(O)cc2)n[nH]c1Nc1ccc(N2CCC(F)CC2)cc1.
What is the InChIKey of 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is NFVWVTJQCHYKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c23-15-9-11-29(12-10-15)17-5-3-16(4-6-17)26-22-19(20(24)31)21(27-28-22)25-13-14-1-7-18(30)8-2-14/h1-8,15,30H,9-13H2,(H2,24,31)(H3,25,26,27,28).
What are the key properties of 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121432036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).