2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile

C14H15N5O3 — CID 134081311

IUPAC2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile
SMILESCC1NNC(O)C1C(c1ccc([N+](=O)[O-])cc1)C(C#N)C#N
InChIInChI=1S/C14H15N5O3/c1-8-12(14(20)18-17-8)13(10(6-15)7-16)9-2-4-11(5-3-9)19(21)22/h2-5,8,10,12-14,17-18,20H,1H3
InChIKeyJAZFIMSPPPRFNC-UHFFFAOYSA-N
MW301.31 g/mol
LogP0.77
Rot. Bonds4

About 2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile

2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile (PubChem CID 134081311) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile
PubChem CID134081311
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile
SMILESCC1NNC(O)C1C(c1ccc([N+](=O)[O-])cc1)C(C#N)C#N
InChIInChI=1S/C14H15N5O3/c1-8-12(14(20)18-17-8)13(10(6-15)7-16)9-2-4-11(5-3-9)19(21)22/h2-5,8,10,12-14,17-18,20H,1H3
InChIKeyJAZFIMSPPPRFNC-UHFFFAOYSA-N
XLogP0.77
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 50.77
H-Bond Donors ≤ 53
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

(2R)-2-amino-2-(4-nitrophenyl)acetonitrile
CID 130739623
2-(4-nitrophenyl)-3-oxopropanenitrile
CID 54504719
2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
CID 84756925
bis(4-nitrophenyl)methanol
CID 12768612
2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile
CID 1114079
2,3-dichloro-3-(4-nitrophenyl)propanenitrile
CID 139607153
(2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile
CID 125115060
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione
CID 91547791
2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
CID 84756807
N-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide
CID 119088919
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile (CID 134081311) is 2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile is CC1NNC(O)C1C(c1ccc([N+](=O)[O-])cc1)C(C#N)C#N.
What is the InChIKey of 2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile?
The InChIKey is JAZFIMSPPPRFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-8-12(14(20)18-17-8)13(10(6-15)7-16)9-2-4-11(5-3-9)19(21)22/h2-5,8,10,12-14,17-18,20H,1H3.
What are the key properties of 2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile?
2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile has a molecular weight of 301.31 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile is sourced from PubChem (CID 134081311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).