1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone

C15H17N5O3 — CID 97186322

IUPAC1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC[C@H]2Cn2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N5O3/c1-11(21)12-4-5-14(15(7-12)20(22)23)19-6-2-3-13(19)8-18-10-16-9-17-18/h4-5,7,9-10,13H,2-3,6,8H2,1H3/t13-/m0/s1
InChIKeyRNZOSWAQTJTXMJ-ZDUSSCGKSA-N
MW315.33 g/mol
LogP2.06
Rot. Bonds5

About 1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone

1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone (PubChem CID 97186322) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone
PubChem CID97186322
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC[C@H]2Cn2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N5O3/c1-11(21)12-4-5-14(15(7-12)20(22)23)19-6-2-3-13(19)8-18-10-16-9-17-18/h4-5,7,9-10,13H,2-3,6,8H2,1H3/t13-/m0/s1
InChIKeyRNZOSWAQTJTXMJ-ZDUSSCGKSA-N
XLogP2.06
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133336744
1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone
CID 122139062
1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133377343
1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 97186325
1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 47417225
1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 51076923
1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 125141045
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
4-[2-(2-hydroxyethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60677769
1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole
CID 133336652
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119377221

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone (CID 97186322) is 1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCC[C@H]2Cn2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone?
The InChIKey is RNZOSWAQTJTXMJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-11(21)12-4-5-14(15(7-12)20(22)23)19-6-2-3-13(19)8-18-10-16-9-17-18/h4-5,7,9-10,13H,2-3,6,8H2,1H3/t13-/m0/s1.
What are the key properties of 1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone?
1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone has a molecular weight of 315.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 97186322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).