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

C24H29FN6O2 — CID 121410178

IUPAC5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(N4CCC(F)CC4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C24H29FN6O2/c1-14-11-16(12-15(2)21(14)32)13-27-23-20(22(26)33)24(30-29-23)28-18-3-5-19(6-4-18)31-9-7-17(25)8-10-31/h3-6,11-12,17,32H,7-10,13H2,1-2H3,(H2,26,33)(H3,27,28,29,30)
InChIKeySWCMLHYHJTVFJQ-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.13
Rot. Bonds7

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

5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 121410178) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID121410178
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(N4CCC(F)CC4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C24H29FN6O2/c1-14-11-16(12-15(2)21(14)32)13-27-23-20(22(26)33)24(30-29-23)28-18-3-5-19(6-4-18)31-9-7-17(25)8-10-31/h3-6,11-12,17,32H,7-10,13H2,1-2H3,(H2,26,33)(H3,27,28,29,30)
InChIKeySWCMLHYHJTVFJQ-UHFFFAOYSA-N
XLogP4.13
TPSA119.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.13
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-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 121410178) is 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(N4CCC(F)CC4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is SWCMLHYHJTVFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-14-11-16(12-15(2)21(14)32)13-27-23-20(22(26)33)24(30-29-23)28-18-3-5-19(6-4-18)31-9-7-17(25)8-10-31/h3-6,11-12,17,32H,7-10,13H2,1-2H3,(H2,26,33)(H3,27,28,29,30).
What are the key properties of 5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 4.13, 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-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121410178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).