2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile

C18H16ClF3N6OS — CID 161231655

IUPAC2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile
SMILES[C-]#[N+]c1nn2c(c1S(C)=O)NC(CC#N)(CN(C)C)c1cc(C(F)(F)F)cc(Cl)c1-2
InChIInChI=1S/C18H16ClF3N6OS/c1-24-15-14(30(4)29)16-25-17(5-6-23,9-27(2)3)11-7-10(18(20,21)22)8-12(19)13(11)28(16)26-15/h7-8,25H,5,9H2,2-4H3
InChIKeyUYVCLZQZFVKJGG-UHFFFAOYSA-N
MW456.88 g/mol
LogP3.93
Rot. Bonds4

About 2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile

2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile (PubChem CID 161231655) has the molecular formula C18H16ClF3N6OS and a molecular weight of 456.88 g/mol. Its IUPAC name is 2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile
PubChem CID161231655
Molecular FormulaC18H16ClF3N6OS
Molecular Weight456.88 g/mol
Exact Mass456.07
IUPAC Name2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile
SMILES[C-]#[N+]c1nn2c(c1S(C)=O)NC(CC#N)(CN(C)C)c1cc(C(F)(F)F)cc(Cl)c1-2
InChIInChI=1S/C18H16ClF3N6OS/c1-24-15-14(30(4)29)16-25-17(5-6-23,9-27(2)3)11-7-10(18(20,21)22)8-12(19)13(11)28(16)26-15/h7-8,25H,5,9H2,2-4H3
InChIKeyUYVCLZQZFVKJGG-UHFFFAOYSA-N
XLogP3.93
TPSA78.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028453
9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline
CID 161170927
3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline
CID 162257850
methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate
CID 155028473
9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028459
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(2-methylsulfanylethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005444
1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005347
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine
CID 22618371
5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005440
9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028426
9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028447
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789

Frequently Asked Questions

What is the IUPAC name of 2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile?
The IUPAC name of 2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile (CID 161231655) is 2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile.
What is the SMILES notation for 2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile?
The canonical SMILES for 2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile is [C-]#[N+]c1nn2c(c1S(C)=O)NC(CC#N)(CN(C)C)c1cc(C(F)(F)F)cc(Cl)c1-2.
What is the InChIKey of 2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile?
The InChIKey is UYVCLZQZFVKJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N6OS/c1-24-15-14(30(4)29)16-25-17(5-6-23,9-27(2)3)11-7-10(18(20,21)22)8-12(19)13(11)28(16)26-15/h7-8,25H,5,9H2,2-4H3.
What are the key properties of 2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile?
2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile has a molecular weight of 456.88 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile is sourced from PubChem (CID 161231655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).