3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide

C9H13N7O4S — CID 115371552

IUPAC3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide
SMILESCCCn1ncnc1Cn1cc(S(N)(=O)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C9H13N7O4S/c1-2-3-15-8(11-6-12-15)5-14-4-7(21(10,19)20)9(13-14)16(17)18/h4,6H,2-3,5H2,1H3,(H2,10,19,20)
InChIKeyNPVAEVPAUVAGNB-UHFFFAOYSA-N
MW315.32 g/mol
LogP-0.51
Rot. Bonds6

About 3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide

3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide (PubChem CID 115371552) has the molecular formula C9H13N7O4S and a molecular weight of 315.32 g/mol. Its IUPAC name is 3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide
PubChem CID115371552
Molecular FormulaC9H13N7O4S
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide
SMILESCCCn1ncnc1Cn1cc(S(N)(=O)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C9H13N7O4S/c1-2-3-15-8(11-6-12-15)5-14-4-7(21(10,19)20)9(13-14)16(17)18/h4,6H,2-3,5H2,1H3,(H2,10,19,20)
InChIKeyNPVAEVPAUVAGNB-UHFFFAOYSA-N
XLogP-0.51
TPSA151.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
CID 115371455
1-[(3,5-difluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 105411660
1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide
CID 115371473
1-[(3-chloro-2-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 102864681
1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 115371516
1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 115371528
3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide
CID 107889722
1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide
CID 115371508
1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde
CID 106716793
4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole
CID 116623428
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one
CID 136538268

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide?
The IUPAC name of 3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide (CID 115371552) is 3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide?
The canonical SMILES for 3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide is CCCn1ncnc1Cn1cc(S(N)(=O)=O)c([N+](=O)[O-])n1.
What is the InChIKey of 3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide?
The InChIKey is NPVAEVPAUVAGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O4S/c1-2-3-15-8(11-6-12-15)5-14-4-7(21(10,19)20)9(13-14)16(17)18/h4,6H,2-3,5H2,1H3,(H2,10,19,20).
What are the key properties of 3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide?
3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide has a molecular weight of 315.32 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 115371552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).