N-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide

C11H15ClN6O4S — CID 19614564

IUPACN-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCCCn2cc(Cl)c([N+](=O)[O-])n2)cnn1C
InChIInChI=1S/C11H15ClN6O4S/c1-8-10(6-13-16(8)2)23(21,22)14-4-3-5-17-7-9(12)11(15-17)18(19)20/h6-7,14H,3-5H2,1-2H3
InChIKeyZTEHRVRYCOWTSH-UHFFFAOYSA-N
MW362.80 g/mol
LogP0.86
Rot. Bonds7

About N-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide

N-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide (PubChem CID 19614564) has the molecular formula C11H15ClN6O4S and a molecular weight of 362.80 g/mol. Its IUPAC name is N-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide
PubChem CID19614564
Molecular FormulaC11H15ClN6O4S
Molecular Weight362.80 g/mol
Exact Mass362.06
IUPAC NameN-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCCCn2cc(Cl)c([N+](=O)[O-])n2)cnn1C
InChIInChI=1S/C11H15ClN6O4S/c1-8-10(6-13-16(8)2)23(21,22)14-4-3-5-17-7-9(12)11(15-17)18(19)20/h6-7,14H,3-5H2,1-2H3
InChIKeyZTEHRVRYCOWTSH-UHFFFAOYSA-N
XLogP0.86
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.80
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207319
3-(4-chloro-3-nitropyrazol-1-yl)propan-1-amine
CID 19618117
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-4-methylbenzenesulfonamide
CID 19581232
1,5-dimethyl-N-(3-propan-2-yloxypropyl)pyrazole-4-sulfonamide
CID 19684332
N-(2-methoxyethyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 19681770
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,4-dimethylbenzenesulfonamide
CID 22207324
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide
CID 22207434
4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole
CID 114334396
N-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 19614391
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22209589
N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 22775112
N-[(3R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 51853446

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide (CID 19614564) is N-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide is Cc1c(S(=O)(=O)NCCCn2cc(Cl)c([N+](=O)[O-])n2)cnn1C.
What is the InChIKey of N-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is ZTEHRVRYCOWTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN6O4S/c1-8-10(6-13-16(8)2)23(21,22)14-4-3-5-17-7-9(12)11(15-17)18(19)20/h6-7,14H,3-5H2,1-2H3.
What are the key properties of N-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide?
N-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 362.80 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3-nitropyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 19614564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).