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

C22H25ClN4O4 — CID 135749931

IUPAC3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CN(C)CCO)c1
InChIInChI=1S/C22H25ClN4O4/c1-3-24-22(31)21-19(14-6-4-5-13(9-14)12-27(2)7-8-28)20(25-26-21)15-10-16(23)18(30)11-17(15)29/h4-6,9-11,28-30H,3,7-8,12H2,1-2H3,(H,24,31)(H,25,26)
InChIKeyLTVHWPPUJFKGPO-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.98
Rot. Bonds8

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

3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 135749931) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID135749931
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CN(C)CCO)c1
InChIInChI=1S/C22H25ClN4O4/c1-3-24-22(31)21-19(14-6-4-5-13(9-14)12-27(2)7-8-28)20(25-26-21)15-10-16(23)18(30)11-17(15)29/h4-6,9-11,28-30H,3,7-8,12H2,1-2H3,(H,24,31)(H,25,26)
InChIKeyLTVHWPPUJFKGPO-UHFFFAOYSA-N
XLogP2.98
TPSA121.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1H-pyrazole-5-carboxamide (CID 135749931) is 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1H-pyrazole-5-carboxamide is CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CN(C)CCO)c1.
What is the InChIKey of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is LTVHWPPUJFKGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-3-24-22(31)21-19(14-6-4-5-13(9-14)12-27(2)7-8-28)20(25-26-21)15-10-16(23)18(30)11-17(15)29/h4-6,9-11,28-30H,3,7-8,12H2,1-2H3,(H,24,31)(H,25,26).
What are the key properties of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1H-pyrazole-5-carboxamide?
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 2.98, 8 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-hydroxyethyl(methyl)amino]methyl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135749931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).