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

C23H20ClN5O2 — CID 135523948

IUPAC4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1
InChIInChI=1S/C23H20ClN5O2/c1-25-23(31)21(14-6-3-2-4-7-14)28-22(30)19-11-16(12-26-19)20-18(13-27-29-20)15-8-5-9-17(24)10-15/h2-13,21,26H,1H3,(H,25,31)(H,27,29)(H,28,30)/t21-/m0/s1
InChIKeyHRQBKMJXRJHEMV-NRFANRHFSA-N
MW433.90 g/mol
LogP3.94
Rot. Bonds6

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

4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrrole-2-carboxamide (PubChem CID 135523948) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrrole-2-carboxamide
PubChem CID135523948
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1
InChIInChI=1S/C23H20ClN5O2/c1-25-23(31)21(14-6-3-2-4-7-14)28-22(30)19-11-16(12-26-19)20-18(13-27-29-20)15-8-5-9-17(24)10-15/h2-13,21,26H,1H3,(H,25,31)(H,27,29)(H,28,30)/t21-/m0/s1
InChIKeyHRQBKMJXRJHEMV-NRFANRHFSA-N
XLogP3.94
TPSA102.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.94
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-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrrole-2-carboxamide (CID 135523948) is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrrole-2-carboxamide is CNC(=O)[C@@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1.
What is the InChIKey of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is HRQBKMJXRJHEMV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c1-25-23(31)21(14-6-3-2-4-7-14)28-22(30)19-11-16(12-26-19)20-18(13-27-29-20)15-8-5-9-17(24)10-15/h2-13,21,26H,1H3,(H,25,31)(H,27,29)(H,28,30)/t21-/m0/s1.
What are the key properties of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrrole-2-carboxamide?
4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 433.90 g/mol, XLogP of 3.94, 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-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135523948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).