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

C25H30ClN5O4 — CID 135749930

IUPAC3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CNCCN2CCOCC2)c1
InChIInChI=1S/C25H30ClN5O4/c1-2-28-25(34)24-22(23(29-30-24)18-13-19(26)21(33)14-20(18)32)17-5-3-4-16(12-17)15-27-6-7-31-8-10-35-11-9-31/h3-5,12-14,27,32-33H,2,6-11,15H2,1H3,(H,28,34)(H,29,30)
InChIKeyHHTLSXKTGBMUOL-UHFFFAOYSA-N
MW500.00 g/mol
LogP2.98
Rot. Bonds9

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

3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 135749930) has the molecular formula C25H30ClN5O4 and a molecular weight of 500.00 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID135749930
Molecular FormulaC25H30ClN5O4
Molecular Weight500.00 g/mol
Exact Mass499.20
IUPAC Name3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CNCCN2CCOCC2)c1
InChIInChI=1S/C25H30ClN5O4/c1-2-28-25(34)24-22(23(29-30-24)18-13-19(26)21(33)14-20(18)32)17-5-3-4-16(12-17)15-27-6-7-31-8-10-35-11-9-31/h3-5,12-14,27,32-33H,2,6-11,15H2,1H3,(H,28,34)(H,29,30)
InChIKeyHHTLSXKTGBMUOL-UHFFFAOYSA-N
XLogP2.98
TPSA122.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide (CID 135749930) is 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide is CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CNCCN2CCOCC2)c1.
What is the InChIKey of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is HHTLSXKTGBMUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4/c1-2-28-25(34)24-22(23(29-30-24)18-13-19(26)21(33)14-20(18)32)17-5-3-4-16(12-17)15-27-6-7-31-8-10-35-11-9-31/h3-5,12-14,27,32-33H,2,6-11,15H2,1H3,(H,28,34)(H,29,30).
What are the key properties of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide?
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 500.00 g/mol, XLogP of 2.98, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135749930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).