(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C17H26N4O3 — CID 124828573

IUPAC(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn([C@H](C)C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O3/c1-9(15-8-13-5-6-14(15)7-13)18-17(22)12(4)20-11(3)16(21(23)24)10(2)19-20/h9,12-15H,5-8H2,1-4H3,(H,18,22)/t9-,12+,13-,14-,15+/m0/s1
InChIKeyRFQHDJAINAVSJL-ZRXSREQCSA-N
MW334.42 g/mol
LogP2.91
Rot. Bonds5

About (2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 124828573) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID124828573
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn([C@H](C)C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O3/c1-9(15-8-13-5-6-14(15)7-13)18-17(22)12(4)20-11(3)16(21(23)24)10(2)19-20/h9,12-15H,5-8H2,1-4H3,(H,18,22)/t9-,12+,13-,14-,15+/m0/s1
InChIKeyRFQHDJAINAVSJL-ZRXSREQCSA-N
XLogP2.91
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 98331541
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 98220682
(2R)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-methylpyrazol-1-yl)propanamide
CID 98329792
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568243
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 98288782
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide
CID 98390989
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
CID 19525490
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
CID 98272733
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 19528674
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 98219945
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 6942655
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279628

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of (2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 124828573) is (2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn([C@H](C)C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c(C)c1[N+](=O)[O-].
What is the InChIKey of (2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is RFQHDJAINAVSJL-ZRXSREQCSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-9(15-8-13-5-6-14(15)7-13)18-17(22)12(4)20-11(3)16(21(23)24)10(2)19-20/h9,12-15H,5-8H2,1-4H3,(H,18,22)/t9-,12+,13-,14-,15+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 334.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 124828573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).