N-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide

C16H21N3O3 — CID 95121318

IUPACN-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
SMILESCc1cc(C)n(-c2ccc(C(=O)N(C)C[C@H](O)CO)cc2)n1
InChIInChI=1S/C16H21N3O3/c1-11-8-12(2)19(17-11)14-6-4-13(5-7-14)16(22)18(3)9-15(21)10-20/h4-8,15,20-21H,9-10H2,1-3H3/t15-/m0/s1
InChIKeyXAWZQBPIZIWPHH-HNNXBMFYSA-N
MW303.36 g/mol
LogP0.91
Rot. Bonds5

About N-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide

N-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide (PubChem CID 95121318) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
PubChem CID95121318
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
SMILESCc1cc(C)n(-c2ccc(C(=O)N(C)C[C@H](O)CO)cc2)n1
InChIInChI=1S/C16H21N3O3/c1-11-8-12(2)19(17-11)14-6-4-13(5-7-14)16(22)18(3)9-15(21)10-20/h4-8,15,20-21H,9-10H2,1-3H3/t15-/m0/s1
InChIKeyXAWZQBPIZIWPHH-HNNXBMFYSA-N
XLogP0.91
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide?
The IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide (CID 95121318) is N-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide.
What is the SMILES notation for N-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide?
The canonical SMILES for N-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide is Cc1cc(C)n(-c2ccc(C(=O)N(C)C[C@H](O)CO)cc2)n1.
What is the InChIKey of N-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide?
The InChIKey is XAWZQBPIZIWPHH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11-8-12(2)19(17-11)14-6-4-13(5-7-14)16(22)18(3)9-15(21)10-20/h4-8,15,20-21H,9-10H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide?
N-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide has a molecular weight of 303.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,3-dihydroxypropyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide is sourced from PubChem (CID 95121318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).