N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide

C26H31N5O3 — CID 55982904

IUPACN-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
SMILESCC(CNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)CN1CCCCC1
InChIInChI=1S/C26H31N5O3/c1-20(18-29-14-6-3-7-15-29)17-27-25(32)16-22-19-30(23-8-4-2-5-9-23)28-26(22)21-10-12-24(13-11-21)31(33)34/h2,4-5,8-13,19-20H,3,6-7,14-18H2,1H3,(H,27,32)
InChIKeyWZTNZXPEMXQEQY-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.23
Rot. Bonds9

About N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide

N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide (PubChem CID 55982904) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
PubChem CID55982904
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
SMILESCC(CNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)CN1CCCCC1
InChIInChI=1S/C26H31N5O3/c1-20(18-29-14-6-3-7-15-29)17-27-25(32)16-22-19-30(23-8-4-2-5-9-23)28-26(22)21-10-12-24(13-11-21)31(33)34/h2,4-5,8-13,19-20H,3,6-7,14-18H2,1H3,(H,27,32)
InChIKeyWZTNZXPEMXQEQY-UHFFFAOYSA-N
XLogP4.23
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34974205
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide
CID 24552419
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 56544112
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 24668182
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 24610180
N-(3-acetamidophenyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34756945
2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 112796140
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]acetamide
CID 55783699
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 56543664
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 32939739
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-pyridin-3-ylacetamide
CID 26422896
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
The IUPAC name of N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide (CID 55982904) is N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
The canonical SMILES for N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide is CC(CNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)CN1CCCCC1.
What is the InChIKey of N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
The InChIKey is WZTNZXPEMXQEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-20(18-29-14-6-3-7-15-29)17-27-25(32)16-22-19-30(23-8-4-2-5-9-23)28-26(22)21-10-12-24(13-11-21)31(33)34/h2,4-5,8-13,19-20H,3,6-7,14-18H2,1H3,(H,27,32).
What are the key properties of N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide has a molecular weight of 461.57 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide is sourced from PubChem (CID 55982904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).