1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide

C24H27ClN4O3 — CID 135652656

IUPAC1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide
SMILESCc1[nH]nc(-c2ccc(OCCN3CCC(C(N)=O)CC3)cc2O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN4O3/c1-15-22(16-2-4-18(25)5-3-16)23(28-27-15)20-7-6-19(14-21(20)30)32-13-12-29-10-8-17(9-11-29)24(26)31/h2-7,14,17,30H,8-13H2,1H3,(H2,26,31)(H,27,28)
InChIKeyFIAWYOJOIHFYFE-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.99
Rot. Bonds7

About 1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide

1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide (PubChem CID 135652656) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide
PubChem CID135652656
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide
SMILESCc1[nH]nc(-c2ccc(OCCN3CCC(C(N)=O)CC3)cc2O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN4O3/c1-15-22(16-2-4-18(25)5-3-16)23(28-27-15)20-7-6-19(14-21(20)30)32-13-12-29-10-8-17(9-11-29)24(26)31/h2-7,14,17,30H,8-13H2,1H3,(H2,26,31)(H,27,28)
InChIKeyFIAWYOJOIHFYFE-UHFFFAOYSA-N
XLogP3.99
TPSA104.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-(4-chlorophenyl)-1H-pyrazol-3-yl)-5-ethoxyphenol
CID 716169
2-(4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl)-5-methoxyphenol
CID 944814
1-(2-(3-hydroxy-4-(4-phenyl-1H-pyrazol-3-yl)phenoxy)ethyl)piperidine-4-carboxamide
CID 135652670
3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779147
3-[(4-chlorophenyl)methoxy]-2-(3-pyrrolidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779149
3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779150
3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779153
3-[(4-chlorophenyl)methoxy]-2-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779155
1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol
CID 171779157
3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779160
3-[(4-chlorophenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779162
3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779166

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide (CID 135652656) is 1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide is Cc1[nH]nc(-c2ccc(OCCN3CCC(C(N)=O)CC3)cc2O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide?
The InChIKey is FIAWYOJOIHFYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-15-22(16-2-4-18(25)5-3-16)23(28-27-15)20-7-6-19(14-21(20)30)32-13-12-29-10-8-17(9-11-29)24(26)31/h2-7,14,17,30H,8-13H2,1H3,(H2,26,31)(H,27,28).
What are the key properties of 1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide?
1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 454.96 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 135652656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).