N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide

C22H25N3O3 — CID 118775808

IUPACN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide
SMILESCCc1c(-c2cccc(C(=O)N[C@@H](CO)[C@@H](O)c3ccccc3)c2)cnn1C
InChIInChI=1S/C22H25N3O3/c1-3-20-18(13-23-25(20)2)16-10-7-11-17(12-16)22(28)24-19(14-26)21(27)15-8-5-4-6-9-15/h4-13,19,21,26-27H,3,14H2,1-2H3,(H,24,28)/t19-,21-/m0/s1
InChIKeyJBVIDZUTAFEEGE-FPOVZHCZSA-N
MW379.46 g/mol
LogP2.47
Rot. Bonds7

About N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide

N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide (PubChem CID 118775808) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide
PubChem CID118775808
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide
SMILESCCc1c(-c2cccc(C(=O)N[C@@H](CO)[C@@H](O)c3ccccc3)c2)cnn1C
InChIInChI=1S/C22H25N3O3/c1-3-20-18(13-23-25(20)2)16-10-7-11-17(12-16)22(28)24-19(14-26)21(27)15-8-5-4-6-9-15/h4-13,19,21,26-27H,3,14H2,1-2H3,(H,24,28)/t19-,21-/m0/s1
InChIKeyJBVIDZUTAFEEGE-FPOVZHCZSA-N
XLogP2.47
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide?
The IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide (CID 118775808) is N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide is CCc1c(-c2cccc(C(=O)N[C@@H](CO)[C@@H](O)c3ccccc3)c2)cnn1C.
What is the InChIKey of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide?
The InChIKey is JBVIDZUTAFEEGE-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-20-18(13-23-25(20)2)16-10-7-11-17(12-16)22(28)24-19(14-26)21(27)15-8-5-4-6-9-15/h4-13,19,21,26-27H,3,14H2,1-2H3,(H,24,28)/t19-,21-/m0/s1.
What are the key properties of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide?
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide has a molecular weight of 379.46 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(5-ethyl-1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 118775808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).