5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile

C15H14ClN5O2 — CID 86815576

IUPAC5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CCC(n3cc(Cl)cn3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN5O2/c16-12-9-18-20(10-12)13-3-5-19(6-4-13)14-1-2-15(21(22)23)11(7-14)8-17/h1-2,7,9-10,13H,3-6H2
InChIKeyIARCSAUDCMQEGQ-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.16
Rot. Bonds3

About 5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile

5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile (PubChem CID 86815576) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is 5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile
PubChem CID86815576
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CCC(n3cc(Cl)cn3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN5O2/c16-12-9-18-20(10-12)13-3-5-19(6-4-13)14-1-2-15(21(22)23)11(7-14)8-17/h1-2,7,9-10,13H,3-6H2
InChIKeyIARCSAUDCMQEGQ-UHFFFAOYSA-N
XLogP3.16
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.16
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

5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
CID 115349364
5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 75523733
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 82856259
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile
CID 124868559
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile?
The IUPAC name of 5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile (CID 86815576) is 5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile is N#Cc1cc(N2CCC(n3cc(Cl)cn3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile?
The InChIKey is IARCSAUDCMQEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c16-12-9-18-20(10-12)13-3-5-19(6-4-13)14-1-2-15(21(22)23)11(7-14)8-17/h1-2,7,9-10,13H,3-6H2.
What are the key properties of 5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile?
5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile has a molecular weight of 331.76 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 86815576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).