N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide

C17H12ClN5O5S — CID 4304599

IUPACN-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Sc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H12ClN5O5S/c1-21-9-15(23(27)28)16(20-21)17(24)19-11-6-12(22(25)26)8-14(7-11)29-13-4-2-10(18)3-5-13/h2-9H,1H3,(H,19,24)
InChIKeyBHXKYYMRGVOCFF-UHFFFAOYSA-N
MW433.83 g/mol
LogP4.29
Rot. Bonds6

About N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide

N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 4304599) has the molecular formula C17H12ClN5O5S and a molecular weight of 433.83 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID4304599
Molecular FormulaC17H12ClN5O5S
Molecular Weight433.83 g/mol
Exact Mass433.02
IUPAC NameN-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Sc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H12ClN5O5S/c1-21-9-15(23(27)28)16(20-21)17(24)19-11-6-12(22(25)26)8-14(7-11)29-13-4-2-10(18)3-5-13/h2-9H,1H3,(H,19,24)
InChIKeyBHXKYYMRGVOCFF-UHFFFAOYSA-N
XLogP4.29
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
CID 19267342
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 17026778
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263842
4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide
CID 19480410
3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80888503
4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
CID 19262911
4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide
CID 19442009
N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479569
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline
CID 5235781
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263666
1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271404

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 4304599) is N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Sc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is BHXKYYMRGVOCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O5S/c1-21-9-15(23(27)28)16(20-21)17(24)19-11-6-12(22(25)26)8-14(7-11)29-13-4-2-10(18)3-5-13/h2-9H,1H3,(H,19,24).
What are the key properties of N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 433.83 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 4304599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).