(5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride

C15H18ClN3O2S2 — CID 161384968

IUPAC(5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride
SMILESC.C.Nc1[nH]ncc1C(=O)c1cccs1.O=C(Cl)c1cccs1
InChIInChI=1S/C8H7N3OS.C5H3ClOS.2CH4/c9-8-5(4-10-11-8)7(12)6-2-1-3-13-6;6-5(7)4-2-1-3-8-4;;/h1-4H,(H3,9,10,11);1-3H;2*1H4
InChIKeyVSFHFBYFOPRBPW-UHFFFAOYSA-N
MW371.92 g/mol
LogP4.68
Rot. Bonds3

About (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride

(5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride (PubChem CID 161384968) has the molecular formula C15H18ClN3O2S2 and a molecular weight of 371.92 g/mol. Its IUPAC name is (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride.

Molecular Properties

Compound Name(5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride
PubChem CID161384968
Molecular FormulaC15H18ClN3O2S2
Molecular Weight371.92 g/mol
Exact Mass371.05
IUPAC Name(5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride
SMILESC.C.Nc1[nH]ncc1C(=O)c1cccs1.O=C(Cl)c1cccs1
InChIInChI=1S/C8H7N3OS.C5H3ClOS.2CH4/c9-8-5(4-10-11-8)7(12)6-2-1-3-13-6;6-5(7)4-2-1-3-8-4;;/h1-4H,(H3,9,10,11);1-3H;2*1H4
InChIKeyVSFHFBYFOPRBPW-UHFFFAOYSA-N
XLogP4.68
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.92
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride?
The IUPAC name of (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride (CID 161384968) is (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride.
What is the SMILES notation for (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride?
The canonical SMILES for (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride is C.C.Nc1[nH]ncc1C(=O)c1cccs1.O=C(Cl)c1cccs1.
What is the InChIKey of (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride?
The InChIKey is VSFHFBYFOPRBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS.C5H3ClOS.2CH4/c9-8-5(4-10-11-8)7(12)6-2-1-3-13-6;6-5(7)4-2-1-3-8-4;;/h1-4H,(H3,9,10,11);1-3H;2*1H4.
What are the key properties of (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride?
(5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride has a molecular weight of 371.92 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;thiophene-2-carbonyl chloride is sourced from PubChem (CID 161384968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).