3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide

C26H32ClN5O3 — CID 135749925

IUPAC3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CNCCN2CCCCC2)c1
InChIInChI=1S/C26H32ClN5O3/c1-2-29-26(35)25-23(24(30-31-25)19-14-20(27)22(34)15-21(19)33)18-8-6-7-17(13-18)16-28-9-12-32-10-4-3-5-11-32/h6-8,13-15,28,33-34H,2-5,9-12,16H2,1H3,(H,29,35)(H,30,31)
InChIKeyLBAOHMJIZKSWTK-UHFFFAOYSA-N
MW498.03 g/mol
LogP4.13
Rot. Bonds9

About 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide

3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 135749925) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID135749925
Molecular FormulaC26H32ClN5O3
Molecular Weight498.03 g/mol
Exact Mass497.22
IUPAC Name3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CNCCN2CCCCC2)c1
InChIInChI=1S/C26H32ClN5O3/c1-2-29-26(35)25-23(24(30-31-25)19-14-20(27)22(34)15-21(19)33)18-8-6-7-17(13-18)16-28-9-12-32-10-4-3-5-11-32/h6-8,13-15,28,33-34H,2-5,9-12,16H2,1H3,(H,29,35)(H,30,31)
InChIKeyLBAOHMJIZKSWTK-UHFFFAOYSA-N
XLogP4.13
TPSA113.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 4369536
3-(5-Chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135499841
N-Isopropyl-3-(5-Chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135507483
3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 135524913
5-(5-Chloro-2,4-dihydroxyphenyl)-N-ethyl-4-piperazin-1-YL-1H-pyrazole-3-carboxamide
CID 135431463
3-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-acetylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 135749916
3-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(diethylamino)methyl]phenyl}-N-ethyl-1H-pyrazole-5-carboxamide
CID 135749917
N-({4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl}methyl)-1-methylpiperidine-3-carboxamide
CID 135749918
Pyrazole, 19c
CID 135749919
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 135749921
4-(4-{[bis(2-hydroxyethyl)amino]methyl}phenyl)-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide
CID 135749923
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 135749924

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide (CID 135749925) is 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide is CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CNCCN2CCCCC2)c1.
What is the InChIKey of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is LBAOHMJIZKSWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-2-29-26(35)25-23(24(30-31-25)19-14-20(27)22(34)15-21(19)33)18-8-6-7-17(13-18)16-28-9-12-32-10-4-3-5-11-32/h6-8,13-15,28,33-34H,2-5,9-12,16H2,1H3,(H,29,35)(H,30,31).
What are the key properties of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide?
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 498.03 g/mol, XLogP of 4.13, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135749925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).