N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide

C27H31N5O3 — CID 71585878

IUPACN-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
SMILESCC(C)Cc1cc(CNC(=O)CN2CC=C(c3ccccc3[N+](=O)[O-])CC2)nn1-c1ccccc1
InChIInChI=1S/C27H31N5O3/c1-20(2)16-24-17-22(29-31(24)23-8-4-3-5-9-23)18-28-27(33)19-30-14-12-21(13-15-30)25-10-6-7-11-26(25)32(34)35/h3-12,17,20H,13-16,18-19H2,1-2H3,(H,28,33)
InChIKeyXOTQDSQKFMISTM-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.38
Rot. Bonds9

About N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide

N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide (PubChem CID 71585878) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
PubChem CID71585878
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC NameN-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
SMILESCC(C)Cc1cc(CNC(=O)CN2CC=C(c3ccccc3[N+](=O)[O-])CC2)nn1-c1ccccc1
InChIInChI=1S/C27H31N5O3/c1-20(2)16-24-17-22(29-31(24)23-8-4-3-5-9-23)18-28-27(33)19-30-14-12-21(13-15-30)25-10-6-7-11-26(25)32(34)35/h3-12,17,20H,13-16,18-19H2,1-2H3,(H,28,33)
InChIKeyXOTQDSQKFMISTM-UHFFFAOYSA-N
XLogP4.38
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?
The IUPAC name of N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide (CID 71585878) is N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide.
What is the SMILES notation for N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?
The canonical SMILES for N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide is CC(C)Cc1cc(CNC(=O)CN2CC=C(c3ccccc3[N+](=O)[O-])CC2)nn1-c1ccccc1.
What is the InChIKey of N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?
The InChIKey is XOTQDSQKFMISTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-20(2)16-24-17-22(29-31(24)23-8-4-3-5-9-23)18-28-27(33)19-30-14-12-21(13-15-30)25-10-6-7-11-26(25)32(34)35/h3-12,17,20H,13-16,18-19H2,1-2H3,(H,28,33).
What are the key properties of N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide has a molecular weight of 473.58 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide is sourced from PubChem (CID 71585878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).