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

C25H30FN5O2 — CID 146730932

IUPAC5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(F)CC4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H30FN5O2/c1-15-11-18(12-16(2)23(15)32)14-28-25-22(24(27)33)21(29-30-25)13-17-3-5-20(6-4-17)31-9-7-19(26)8-10-31/h3-6,11-12,19,32H,7-10,13-14H2,1-2H3,(H2,27,33)(H2,28,29,30)
InChIKeyRHMUTKAYSYEBBS-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.97
Rot. Bonds7

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

5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 146730932) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID146730932
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(F)CC4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H30FN5O2/c1-15-11-18(12-16(2)23(15)32)14-28-25-22(24(27)33)21(29-30-25)13-17-3-5-20(6-4-17)31-9-7-19(26)8-10-31/h3-6,11-12,19,32H,7-10,13-14H2,1-2H3,(H2,27,33)(H2,28,29,30)
InChIKeyRHMUTKAYSYEBBS-UHFFFAOYSA-N
XLogP3.97
TPSA107.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide
CID 121410180
5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 71765306
5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89815938
5-(4-fluoroanilino)-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89820476
3-[(4-hydroxyphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide
CID 89903524
5-((4-hydroxy-3,5-dimethylbenzyl)amino)-3-((4-(4-(trifluoromethyl)benzamido)phenyl)amino)-1H-pyrazole-4-carboxamide
CID 121410147
5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 121410161
3-((4-(4-fluoropiperidin-1-yl)phenyl)amino)-5-((4-hydroxy-3,5-dimethylbenzyl)amino)-1H-pyrazole-4-carboxamide
CID 121410178
3-((4-fluorophenyl)amino)-5-((4-hydroxy-3,5-dimethylbenzyl)amino)-1H-pyrazole-4-carboxamide
CID 121410220
3-((4-(4-fluorobenzamido)phenyl)amino)-5-((4-hydroxy-3,5-dimethylbenzyl)amino)-1H-pyrazole-4-carboxamide
CID 121410225
5-[4-(4-fluoropiperidin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 121432036
5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 121439971

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 146730932) is 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(F)CC4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is RHMUTKAYSYEBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-15-11-18(12-16(2)23(15)32)14-28-25-22(24(27)33)21(29-30-25)13-17-3-5-20(6-4-17)31-9-7-19(26)8-10-31/h3-6,11-12,19,32H,7-10,13-14H2,1-2H3,(H2,27,33)(H2,28,29,30).
What are the key properties of 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146730932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).