4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide

C22H19ClN4O2 — CID 135523946

IUPAC4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C22H19ClN4O2/c23-17-8-4-7-15(9-17)18-12-25-27-21(18)16-10-19(24-11-16)22(29)26-20(13-28)14-5-2-1-3-6-14/h1-12,20,24,28H,13H2,(H,25,27)(H,26,29)/t20-/m1/s1
InChIKeyBZOFGUPPOMCQER-HXUWFJFHSA-N
MW406.87 g/mol
LogP4.19
Rot. Bonds6

About 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide

4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide (PubChem CID 135523946) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
PubChem CID135523946
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C22H19ClN4O2/c23-17-8-4-7-15(9-17)18-12-25-27-21(18)16-10-19(24-11-16)22(29)26-20(13-28)14-5-2-1-3-6-14/h1-12,20,24,28H,13H2,(H,25,27)(H,26,29)/t20-/m1/s1
InChIKeyBZOFGUPPOMCQER-HXUWFJFHSA-N
XLogP4.19
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.19
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-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide (CID 135523946) is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide is O=C(N[C@H](CO)c1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1.
What is the InChIKey of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is BZOFGUPPOMCQER-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c23-17-8-4-7-15(9-17)18-12-25-27-21(18)16-10-19(24-11-16)22(29)26-20(13-28)14-5-2-1-3-6-14/h1-12,20,24,28H,13H2,(H,25,27)(H,26,29)/t20-/m1/s1.
What are the key properties of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 406.87 g/mol, XLogP of 4.19, 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-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135523946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).