N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide

C24H23ClN4O4 — CID 135975008

IUPACN-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide
SMILESO=C(Nc1ccc(C#Cc2cn(CCO)nc2-c2cc(Cl)ccc2O)cc1)C1COCCN1
InChIInChI=1S/C24H23ClN4O4/c25-18-5-8-22(31)20(13-18)23-17(14-29(28-23)10-11-30)4-1-16-2-6-19(7-3-16)27-24(32)21-15-33-12-9-26-21/h2-3,5-8,13-14,21,26,30-31H,9-12,15H2,(H,27,32)
InChIKeyRNERXZJAXSKPRX-UHFFFAOYSA-N
MW466.93 g/mol
LogP2.23
Rot. Bonds5

About N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide

N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide (PubChem CID 135975008) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide
PubChem CID135975008
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC NameN-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide
SMILESO=C(Nc1ccc(C#Cc2cn(CCO)nc2-c2cc(Cl)ccc2O)cc1)C1COCCN1
InChIInChI=1S/C24H23ClN4O4/c25-18-5-8-22(31)20(13-18)23-17(14-29(28-23)10-11-30)4-1-16-2-6-19(7-3-16)27-24(32)21-15-33-12-9-26-21/h2-3,5-8,13-14,21,26,30-31H,9-12,15H2,(H,27,32)
InChIKeyRNERXZJAXSKPRX-UHFFFAOYSA-N
XLogP2.23
TPSA108.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide?
The IUPAC name of N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide (CID 135975008) is N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide.
What is the SMILES notation for N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide?
The canonical SMILES for N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide is O=C(Nc1ccc(C#Cc2cn(CCO)nc2-c2cc(Cl)ccc2O)cc1)C1COCCN1.
What is the InChIKey of N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide?
The InChIKey is RNERXZJAXSKPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c25-18-5-8-22(31)20(13-18)23-17(14-29(28-23)10-11-30)4-1-16-2-6-19(7-3-16)27-24(32)21-15-33-12-9-26-21/h2-3,5-8,13-14,21,26,30-31H,9-12,15H2,(H,27,32).
What are the key properties of N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide?
N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide has a molecular weight of 466.93 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide is sourced from PubChem (CID 135975008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).