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

C26H33N5O2 — CID 147530489

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(CN4CCCCC4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C26H33N5O2/c1-17-12-21(13-18(2)24(17)32)15-28-26-23(25(27)33)22(29-30-26)14-19-6-8-20(9-7-19)16-31-10-4-3-5-11-31/h6-9,12-13,32H,3-5,10-11,14-16H2,1-2H3,(H2,27,33)(H2,28,29,30)
InChIKeyFMXXPLGJXASDMF-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.02
Rot. Bonds8

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

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 147530489) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID147530489
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(CN4CCCCC4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C26H33N5O2/c1-17-12-21(13-18(2)24(17)32)15-28-26-23(25(27)33)22(29-30-26)14-19-6-8-20(9-7-19)16-31-10-4-3-5-11-31/h6-9,12-13,32H,3-5,10-11,14-16H2,1-2H3,(H2,27,33)(H2,28,29,30)
InChIKeyFMXXPLGJXASDMF-UHFFFAOYSA-N
XLogP4.02
TPSA107.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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-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-fluoroanilino)anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 121439971
3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
CID 145112248
3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[4-[(4-fluorobenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide
CID 145112269
5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 145112281
5-[4-[[4-(1-fluoroethyl)benzoyl]amino]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 145112294
3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide
CID 146526837

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide (CID 147530489) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(CN4CCCCC4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is FMXXPLGJXASDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-17-12-21(13-18(2)24(17)32)15-28-26-23(25(27)33)22(29-30-26)14-19-6-8-20(9-7-19)16-31-10-4-3-5-11-31/h6-9,12-13,32H,3-5,10-11,14-16H2,1-2H3,(H2,27,33)(H2,28,29,30).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 4.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 147530489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).