4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

C22H17Cl3N4O2 — CID 135523952

IUPAC4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC(CO)c1cc(Cl)cc(Cl)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C22H17Cl3N4O2/c23-15-3-1-2-12(4-15)18-10-27-29-21(18)14-7-19(26-9-14)22(31)28-20(11-30)13-5-16(24)8-17(25)6-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)
InChIKeyHJTVLIXBOOZJMZ-UHFFFAOYSA-N
MW475.76 g/mol
LogP5.50
Rot. Bonds6

About 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (PubChem CID 135523952) has the molecular formula C22H17Cl3N4O2 and a molecular weight of 475.76 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
PubChem CID135523952
Molecular FormulaC22H17Cl3N4O2
Molecular Weight475.76 g/mol
Exact Mass474.04
IUPAC Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC(CO)c1cc(Cl)cc(Cl)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C22H17Cl3N4O2/c23-15-3-1-2-12(4-15)18-10-27-29-21(18)14-7-19(26-9-14)22(31)28-20(11-30)13-5-16(24)8-17(25)6-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)
InChIKeyHJTVLIXBOOZJMZ-UHFFFAOYSA-N
XLogP5.50
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.76
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (CID 135523952) is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is O=C(NC(CO)c1cc(Cl)cc(Cl)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1.
What is the InChIKey of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is HJTVLIXBOOZJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N4O2/c23-15-3-1-2-12(4-15)18-10-27-29-21(18)14-7-19(26-9-14)22(31)28-20(11-30)13-5-16(24)8-17(25)6-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31).
What are the key properties of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 475.76 g/mol, XLogP of 5.50, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135523952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).