(4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

C12H13N5O5S2 — CID 19581881

IUPAC(4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESO=C(c1[nH]ncc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C12H13N5O5S2/c18-12(11-9(17(19)20)8-13-14-11)15-3-5-16(6-4-15)24(21,22)10-2-1-7-23-10/h1-2,7-8H,3-6H2,(H,13,14)
InChIKeyUXBBZTALRBWKBI-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.53
Rot. Bonds4

About (4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

(4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 19581881) has the molecular formula C12H13N5O5S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is (4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID19581881
Molecular FormulaC12H13N5O5S2
Molecular Weight371.40 g/mol
Exact Mass371.04
IUPAC Name(4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESO=C(c1[nH]ncc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C12H13N5O5S2/c18-12(11-9(17(19)20)8-13-14-11)15-3-5-16(6-4-15)24(21,22)10-2-1-7-23-10/h1-2,7-8H,3-6H2,(H,13,14)
InChIKeyUXBBZTALRBWKBI-UHFFFAOYSA-N
XLogP0.53
TPSA129.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.53
H-Bond Donors ≤ 51
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

(E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 9496453
(6-methyl-3-pyridinyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18148460
(2-hydroxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 38068353
methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 4788294
4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 18382172
(4-chloro-1-methylpyrazol-3-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 19279155
furan-2-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 756358
methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457
(5-chloro-2-fluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9086144
(5-ethylthiophen-3-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17217513
pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810480
(3-bromophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 38068388

Frequently Asked Questions

What is the IUPAC name of (4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (CID 19581881) is (4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is O=C(c1[nH]ncc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is UXBBZTALRBWKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O5S2/c18-12(11-9(17(19)20)8-13-14-11)15-3-5-16(6-4-15)24(21,22)10-2-1-7-23-10/h1-2,7-8H,3-6H2,(H,13,14).
What are the key properties of (4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
(4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 371.40 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 19581881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).