1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide

C26H30Cl2N4O3 — CID 59232563

IUPAC1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESO=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(CCCCO)cc2)c1CO
InChIInChI=1S/C26H30Cl2N4O3/c27-20-11-12-23(22(28)16-20)32-25(19-9-7-18(8-10-19)6-2-5-15-33)21(17-34)24(29-32)26(35)30-31-13-3-1-4-14-31/h7-12,16,33-34H,1-6,13-15,17H2,(H,30,35)
InChIKeyUCINPNFLUDPOLA-UHFFFAOYSA-N
MW517.46 g/mol
LogP4.78
Rot. Bonds9

About 1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 59232563) has the molecular formula C26H30Cl2N4O3 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID59232563
Molecular FormulaC26H30Cl2N4O3
Molecular Weight517.46 g/mol
Exact Mass516.17
IUPAC Name1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESO=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(CCCCO)cc2)c1CO
InChIInChI=1S/C26H30Cl2N4O3/c27-20-11-12-23(22(28)16-20)32-25(19-9-7-18(8-10-19)6-2-5-15-33)21(17-34)24(29-32)26(35)30-31-13-3-1-4-14-31/h7-12,16,33-34H,1-6,13-15,17H2,(H,30,35)
InChIKeyUCINPNFLUDPOLA-UHFFFAOYSA-N
XLogP4.78
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide
CID 88873863
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 123755410
[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methyl-methylcarbamic acid
CID 89467055
[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] formate
CID 162713247
4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid
CID 155542177
1-(2,4-dichlorophenyl)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232565
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 10506183
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;hydrochloride
CID 46837031
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;sulfuric acid
CID 25026422
N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 10886022
1-(2,4-dichlorophenyl)-5-[4-(hydroxycarbamoyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 162713195
5-(4-cyclopropylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 24991147

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide (CID 59232563) is 1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide is O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(CCCCO)cc2)c1CO.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is UCINPNFLUDPOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O3/c27-20-11-12-23(22(28)16-20)32-25(19-9-7-18(8-10-19)6-2-5-15-33)21(17-34)24(29-32)26(35)30-31-13-3-1-4-14-31/h7-12,16,33-34H,1-6,13-15,17H2,(H,30,35).
What are the key properties of 1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 517.46 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 59232563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).