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

C23H27ClN4O5 — CID 135749923

IUPAC4-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN(CCO)CCO)cc1
InChIInChI=1S/C23H27ClN4O5/c1-2-25-23(33)22-20(21(26-27-22)16-11-17(24)19(32)12-18(16)31)15-5-3-14(4-6-15)13-28(7-9-29)8-10-30/h3-6,11-12,29-32H,2,7-10,13H2,1H3,(H,25,33)(H,26,27)
InChIKeyBKMVVZCNLNNZIC-UHFFFAOYSA-N
MW474.95 g/mol
LogP2.34
Rot. Bonds10

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

4-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide (PubChem CID 135749923) has the molecular formula C23H27ClN4O5 and a molecular weight of 474.95 g/mol. Its IUPAC name is 4-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide
PubChem CID135749923
Molecular FormulaC23H27ClN4O5
Molecular Weight474.95 g/mol
Exact Mass474.17
IUPAC Name4-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN(CCO)CCO)cc1
InChIInChI=1S/C23H27ClN4O5/c1-2-25-23(33)22-20(21(26-27-22)16-11-17(24)19(32)12-18(16)31)15-5-3-14(4-6-15)13-28(7-9-29)8-10-30/h3-6,11-12,29-32H,2,7-10,13H2,1H3,(H,25,33)(H,26,27)
InChIKeyBKMVVZCNLNNZIC-UHFFFAOYSA-N
XLogP2.34
TPSA141.94 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 52.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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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
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide (CID 135749923) is 4-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide is CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN(CCO)CCO)cc1.
What is the InChIKey of 4-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide?
The InChIKey is BKMVVZCNLNNZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5/c1-2-25-23(33)22-20(21(26-27-22)16-11-17(24)19(32)12-18(16)31)15-5-3-14(4-6-15)13-28(7-9-29)8-10-30/h3-6,11-12,29-32H,2,7-10,13H2,1H3,(H,25,33)(H,26,27).
What are the key properties of 4-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide?
4-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide has a molecular weight of 474.95 g/mol, XLogP of 2.34, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135749923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).