N-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide

C21H22N4O2 — CID 90385103

IUPACN-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide
SMILESCC(=O)NC[C@@H](NC(=O)c1ccc(-c2cn[nH]c2)c(C)c1)c1ccccc1
InChIInChI=1S/C21H22N4O2/c1-14-10-17(8-9-19(14)18-11-23-24-12-18)21(27)25-20(13-22-15(2)26)16-6-4-3-5-7-16/h3-12,20H,13H2,1-2H3,(H,22,26)(H,23,24)(H,25,27)/t20-/m1/s1
InChIKeyIGTNWPHKEMOAGM-HXUWFJFHSA-N
MW362.43 g/mol
LogP2.99
Rot. Bonds6

About N-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide

N-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 90385103) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide
PubChem CID90385103
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide
SMILESCC(=O)NC[C@@H](NC(=O)c1ccc(-c2cn[nH]c2)c(C)c1)c1ccccc1
InChIInChI=1S/C21H22N4O2/c1-14-10-17(8-9-19(14)18-11-23-24-12-18)21(27)25-20(13-22-15(2)26)16-6-4-3-5-7-16/h3-12,20H,13H2,1-2H3,(H,22,26)(H,23,24)(H,25,27)/t20-/m1/s1
InChIKeyIGTNWPHKEMOAGM-HXUWFJFHSA-N
XLogP2.99
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide (CID 90385103) is N-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide is CC(=O)NC[C@@H](NC(=O)c1ccc(-c2cn[nH]c2)c(C)c1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is IGTNWPHKEMOAGM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-10-17(8-9-19(14)18-11-23-24-12-18)21(27)25-20(13-22-15(2)26)16-6-4-3-5-7-16/h3-12,20H,13H2,1-2H3,(H,22,26)(H,23,24)(H,25,27)/t20-/m1/s1.
What are the key properties of N-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide?
N-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 362.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-acetamido-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 90385103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).