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

C22H18ClN5O2 — CID 135523947

IUPACN-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)[C@@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1
InChIInChI=1S/C22H18ClN5O2/c23-16-8-4-7-14(9-16)17-12-26-28-19(17)15-10-18(25-11-15)22(30)27-20(21(24)29)13-5-2-1-3-6-13/h1-12,20,25H,(H2,24,29)(H,26,28)(H,27,30)/t20-/m0/s1
InChIKeyBCUUZFIFKKWEHW-FQEVSTJZSA-N
MW419.87 g/mol
LogP3.68
Rot. Bonds6

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

N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide (PubChem CID 135523947) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
PubChem CID135523947
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC NameN-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)[C@@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1
InChIInChI=1S/C22H18ClN5O2/c23-16-8-4-7-14(9-16)17-12-26-28-19(17)15-10-18(25-11-15)22(30)27-20(21(24)29)13-5-2-1-3-6-13/h1-12,20,25H,(H2,24,29)(H,26,28)(H,27,30)/t20-/m0/s1
InChIKeyBCUUZFIFKKWEHW-FQEVSTJZSA-N
XLogP3.68
TPSA116.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide (CID 135523947) is N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide is NC(=O)[C@@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is BCUUZFIFKKWEHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c23-16-8-4-7-14(9-16)17-12-26-28-19(17)15-10-18(25-11-15)22(30)27-20(21(24)29)13-5-2-1-3-6-13/h1-12,20,25H,(H2,24,29)(H,26,28)(H,27,30)/t20-/m0/s1.
What are the key properties of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 419.87 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135523947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).