3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide

C24H27ClN4O4 — CID 135749932

IUPAC3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CN2CCC[C@H]2CO)c1
InChIInChI=1S/C24H27ClN4O4/c1-2-26-24(33)23-21(22(27-28-23)17-10-18(25)20(32)11-19(17)31)15-6-3-5-14(9-15)12-29-8-4-7-16(29)13-30/h3,5-6,9-11,16,30-32H,2,4,7-8,12-13H2,1H3,(H,26,33)(H,27,28)/t16-/m0/s1
InChIKeyHZGGTFQBXRBOMA-INIZCTEOSA-N
MW470.96 g/mol
LogP3.51
Rot. Bonds7

About 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide

3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 135749932) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID135749932
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CN2CCC[C@H]2CO)c1
InChIInChI=1S/C24H27ClN4O4/c1-2-26-24(33)23-21(22(27-28-23)17-10-18(25)20(32)11-19(17)31)15-6-3-5-14(9-15)12-29-8-4-7-16(29)13-30/h3,5-6,9-11,16,30-32H,2,4,7-8,12-13H2,1H3,(H,26,33)(H,27,28)/t16-/m0/s1
InChIKeyHZGGTFQBXRBOMA-INIZCTEOSA-N
XLogP3.51
TPSA121.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 4369536
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)-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
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-({[2-(piperidin-1-yl)ethyl]amino}methyl)phenyl]-1H-pyrazole-5-carboxamide
CID 135749925
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-{3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl}-1H-pyrazole-5-carboxamide
CID 135749926

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide (CID 135749932) is 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide is CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CN2CCC[C@H]2CO)c1.
What is the InChIKey of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is HZGGTFQBXRBOMA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-2-26-24(33)23-21(22(27-28-23)17-10-18(25)20(32)11-19(17)31)15-6-3-5-14(9-15)12-29-8-4-7-16(29)13-30/h3,5-6,9-11,16,30-32H,2,4,7-8,12-13H2,1H3,(H,26,33)(H,27,28)/t16-/m0/s1.
What are the key properties of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide?
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 470.96 g/mol, XLogP of 3.51, 7 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-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135749932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).