N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

C16H21N3O2 — CID 95207016

IUPACN-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
SMILESCC[C@@H](C)N(C)C(=O)c1cc(COc2ccccc2)[nH]n1
InChIInChI=1S/C16H21N3O2/c1-4-12(2)19(3)16(20)15-10-13(17-18-15)11-21-14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyJCQMKSUZPUFQMA-GFCCVEGCSA-N
MW287.36 g/mol
LogP2.86
Rot. Bonds6

About N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide (PubChem CID 95207016) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
PubChem CID95207016
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
SMILESCC[C@@H](C)N(C)C(=O)c1cc(COc2ccccc2)[nH]n1
InChIInChI=1S/C16H21N3O2/c1-4-12(2)19(3)16(20)15-10-13(17-18-15)11-21-14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyJCQMKSUZPUFQMA-GFCCVEGCSA-N
XLogP2.86
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide (CID 95207016) is N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide is CC[C@@H](C)N(C)C(=O)c1cc(COc2ccccc2)[nH]n1.
What is the InChIKey of N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is JCQMKSUZPUFQMA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-12(2)19(3)16(20)15-10-13(17-18-15)11-21-14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3,(H,17,18)/t12-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide?
N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 95207016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).