2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide

C20H27N5O3 — CID 19528536

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
SMILESCc1nn(C(C)C(=O)Nc2ccc(CN3CCCCC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O3/c1-14-19(25(27)28)15(2)24(22-14)16(3)20(26)21-18-9-7-17(8-10-18)13-23-11-5-4-6-12-23/h7-10,16H,4-6,11-13H2,1-3H3,(H,21,26)
InChIKeyJSGVMTIISQWUST-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.59
Rot. Bonds6

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide (PubChem CID 19528536) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
PubChem CID19528536
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
SMILESCc1nn(C(C)C(=O)Nc2ccc(CN3CCCCC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O3/c1-14-19(25(27)28)15(2)24(22-14)16(3)20(26)21-18-9-7-17(8-10-18)13-23-11-5-4-6-12-23/h7-10,16H,4-6,11-13H2,1-3H3,(H,21,26)
InChIKeyJSGVMTIISQWUST-UHFFFAOYSA-N
XLogP3.59
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.59
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

2-(3-methyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 19533117
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528433
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 2981348
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257235
2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 935195
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528547
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528429
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 4688782
(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide (CID 19528536) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide is Cc1nn(C(C)C(=O)Nc2ccc(CN3CCCCC3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide?
The InChIKey is JSGVMTIISQWUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-14-19(25(27)28)15(2)24(22-14)16(3)20(26)21-18-9-7-17(8-10-18)13-23-11-5-4-6-12-23/h7-10,16H,4-6,11-13H2,1-3H3,(H,21,26).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide has a molecular weight of 385.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 19528536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).