N-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C20H19ClN5O3S+ — CID 135442364

IUPACN-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCc1c(C=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)c(Cl)[nH][n+]1-c1ccccc1
InChIInChI=1S/C20H18ClN5O3S/c1-14-18(20(21)24-25(14)16-5-3-2-4-6-16)11-22-23-19(27)13-30-12-15-7-9-17(10-8-15)26(28)29/h2-11H,12-13H2,1H3,(H,23,27)/p+1
InChIKeyFMBMHMMDMOFJFW-UHFFFAOYSA-O
MW444.92 g/mol
LogP3.54
Rot. Bonds8

About N-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 135442364) has the molecular formula C20H19ClN5O3S+ and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID135442364
Molecular FormulaC20H19ClN5O3S+
Molecular Weight444.92 g/mol
Exact Mass444.09
IUPAC NameN-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCc1c(C=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)c(Cl)[nH][n+]1-c1ccccc1
InChIInChI=1S/C20H18ClN5O3S/c1-14-18(20(21)24-25(14)16-5-3-2-4-6-16)11-22-23-19(27)13-30-12-15-7-9-17(10-8-15)26(28)29/h2-11H,12-13H2,1H3,(H,23,27)/p+1
InChIKeyFMBMHMMDMOFJFW-UHFFFAOYSA-O
XLogP3.54
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3990726
2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 804807
N-[(Z)-[4-bromo-2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92663353
N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92850733
2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3948367
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide
CID 126002124
N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 126001181
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110517
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 5436380
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 1043431
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5029805
[2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate
CID 3819834

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 135442364) is N-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is Cc1c(C=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)c(Cl)[nH][n+]1-c1ccccc1.
What is the InChIKey of N-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is FMBMHMMDMOFJFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18ClN5O3S/c1-14-18(20(21)24-25(14)16-5-3-2-4-6-16)11-22-23-19(27)13-30-12-15-7-9-17(10-8-15)26(28)29/h2-11H,12-13H2,1H3,(H,23,27)/p+1.
What are the key properties of N-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 444.92 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 135442364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).