6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile

C21H21N5O3S — CID 38631470

IUPAC6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile
SMILESCSc1nc(C2CC2)cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1C#N
InChIInChI=1S/C21H21N5O3S/c1-30-20-16(13-22)15(12-17(23-20)14-6-7-14)21(27)25-10-8-24(9-11-25)18-4-2-3-5-19(18)26(28)29/h2-5,12,14H,6-11H2,1H3
InChIKeyYTRRSNWYPFMNOG-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.42
Rot. Bonds5

About 6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile

6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile (PubChem CID 38631470) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile
PubChem CID38631470
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile
SMILESCSc1nc(C2CC2)cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1C#N
InChIInChI=1S/C21H21N5O3S/c1-30-20-16(13-22)15(12-17(23-20)14-6-7-14)21(27)25-10-8-24(9-11-25)18-4-2-3-5-19(18)26(28)29/h2-5,12,14H,6-11H2,1H3
InChIKeyYTRRSNWYPFMNOG-UHFFFAOYSA-N
XLogP3.42
TPSA103.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
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

(6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26782998
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 17420897
2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 60508543
[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 26782974
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24602109
(3-methyl-1,2-oxazol-5-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825860
N-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide
CID 55455800
N-(4-fluorophenyl)-4-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26556430
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55577511
(3,6-dichloro-2-pyridinyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26783004
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 27825590
[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 60582362

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile (CID 38631470) is 6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile is CSc1nc(C2CC2)cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1C#N.
What is the InChIKey of 6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile?
The InChIKey is YTRRSNWYPFMNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-30-20-16(13-22)15(12-17(23-20)14-6-7-14)21(27)25-10-8-24(9-11-25)18-4-2-3-5-19(18)26(28)29/h2-5,12,14H,6-11H2,1H3.
What are the key properties of 6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile?
6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile has a molecular weight of 423.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-methylsulfanyl-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyridine-3-carbonitrile is sourced from PubChem (CID 38631470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).