5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile

C16H16N4O3 — CID 171663204

IUPAC5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-c1cnn(CC2CCOCC2)c1
InChIInChI=1S/C16H16N4O3/c17-8-13-7-15(20(21)22)1-2-16(13)14-9-18-19(11-14)10-12-3-5-23-6-4-12/h1-2,7,9,11-12H,3-6,10H2
InChIKeyOFCWGMKDHUZRJX-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.76
Rot. Bonds4

About 5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile

5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile (PubChem CID 171663204) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
PubChem CID171663204
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-c1cnn(CC2CCOCC2)c1
InChIInChI=1S/C16H16N4O3/c17-8-13-7-15(20(21)22)1-2-16(13)14-9-18-19(11-14)10-12-3-5-23-6-4-12/h1-2,7,9,11-12H,3-6,10H2
InChIKeyOFCWGMKDHUZRJX-UHFFFAOYSA-N
XLogP2.76
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
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

3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 172914763
3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 172990879
5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile
CID 171663201
4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole
CID 79787929
2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile
CID 172915485
2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile
CID 172915473
2-[4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]ethanamine
CID 166637790
[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]naphthalen-2-yl]methanol
CID 172677635
[2-fluoro-5-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methanol
CID 171906147
4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622132
6-fluoro-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1H-indole
CID 118060550
5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline
CID 171916733

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile (CID 171663204) is 5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1-c1cnn(CC2CCOCC2)c1.
What is the InChIKey of 5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
The InChIKey is OFCWGMKDHUZRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c17-8-13-7-15(20(21)22)1-2-16(13)14-9-18-19(11-14)10-12-3-5-23-6-4-12/h1-2,7,9,11-12H,3-6,10H2.
What are the key properties of 5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile has a molecular weight of 312.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 171663204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).