N-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide

C17H23N3O2 — CID 99854902

IUPACN-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccccc2)[C@H](CO)C(C)C)n[nH]1
InChIInChI=1S/C17H23N3O2/c1-12(2)16(11-21)20(10-14-7-5-4-6-8-14)17(22)15-9-13(3)18-19-15/h4-9,12,16,21H,10-11H2,1-3H3,(H,18,19)/t16-/m1/s1
InChIKeyDJTVEWXKJFKTPA-MRXNPFEDSA-N
MW301.39 g/mol
LogP2.38
Rot. Bonds6

About N-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide

N-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 99854902) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID99854902
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccccc2)[C@H](CO)C(C)C)n[nH]1
InChIInChI=1S/C17H23N3O2/c1-12(2)16(11-21)20(10-14-7-5-4-6-8-14)17(22)15-9-13(3)18-19-15/h4-9,12,16,21H,10-11H2,1-3H3,(H,18,19)/t16-/m1/s1
InChIKeyDJTVEWXKJFKTPA-MRXNPFEDSA-N
XLogP2.38
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide (CID 99854902) is N-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N(Cc2ccccc2)[C@H](CO)C(C)C)n[nH]1.
What is the InChIKey of N-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is DJTVEWXKJFKTPA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12(2)16(11-21)20(10-14-7-5-4-6-8-14)17(22)15-9-13(3)18-19-15/h4-9,12,16,21H,10-11H2,1-3H3,(H,18,19)/t16-/m1/s1.
What are the key properties of N-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide?
N-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 99854902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).