4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile

C18H17N5O2 — CID 131681839

IUPAC4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile
SMILESN#Cc1ccc(N2CC3(CCN(C(=O)c4ccn[nH]4)C3)CC2=O)cc1
InChIInChI=1S/C18H17N5O2/c19-10-13-1-3-14(4-2-13)23-12-18(9-16(23)24)6-8-22(11-18)17(25)15-5-7-20-21-15/h1-5,7H,6,8-9,11-12H2,(H,20,21)
InChIKeyWFNVMERDOOGWTB-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.55
Rot. Bonds2

About 4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile

4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile (PubChem CID 131681839) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile
PubChem CID131681839
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile
SMILESN#Cc1ccc(N2CC3(CCN(C(=O)c4ccn[nH]4)C3)CC2=O)cc1
InChIInChI=1S/C18H17N5O2/c19-10-13-1-3-14(4-2-13)23-12-18(9-16(23)24)6-8-22(11-18)17(25)15-5-7-20-21-15/h1-5,7H,6,8-9,11-12H2,(H,20,21)
InChIKeyWFNVMERDOOGWTB-UHFFFAOYSA-N
XLogP1.55
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7-[2-(dimethylamino)acetyl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile
CID 134073075
(5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97398955
(3-hydroxy-3-methylpyrrolidin-1-yl)-(1H-pyrazol-5-yl)methanone
CID 103727095
4-[7-(6-methylpyridazin-3-yl)-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile
CID 131654551
4-[(5S)-7-(oxan-4-yl)-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile
CID 97399015
2-(4-fluorophenyl)-7-(3-fluoropropanoyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131691070
4-ethyl-1-methyl-9-(1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495690
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 120808347
1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 110155722
3-(5-methyl-1H-imidazol-2-yl)-1-[2-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 167981179
2-(4-fluorophenyl)-3-oxo-N-phenyl-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 134073071
2-(4-fluorophenyl)-7-[2-(1-hydroxycyclobutyl)acetyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 131691131

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile?
The IUPAC name of 4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile (CID 131681839) is 4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile?
The canonical SMILES for 4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile is N#Cc1ccc(N2CC3(CCN(C(=O)c4ccn[nH]4)C3)CC2=O)cc1.
What is the InChIKey of 4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile?
The InChIKey is WFNVMERDOOGWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c19-10-13-1-3-14(4-2-13)23-12-18(9-16(23)24)6-8-22(11-18)17(25)15-5-7-20-21-15/h1-5,7H,6,8-9,11-12H2,(H,20,21).
What are the key properties of 4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile?
4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile has a molecular weight of 335.37 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-2-yl]benzonitrile is sourced from PubChem (CID 131681839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).