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

C17H19ClN6O2S2 — CID 157261846

IUPAC(5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;1H-pyrazol-5-amine;thiophene-2-carbonyl chloride
SMILESC.Nc1[nH]ncc1C(=O)c1cccs1.Nc1ccn[nH]1.O=C(Cl)c1cccs1
InChIInChI=1S/C8H7N3OS.C5H3ClOS.C3H5N3.CH4/c9-8-5(4-10-11-8)7(12)6-2-1-3-13-6;6-5(7)4-2-1-3-8-4;4-3-1-2-5-6-3;/h1-4H,(H3,9,10,11);1-3H;1-2H,(H3,4,5,6);1H4
InChIKeyAXNYZQJUXSYNJK-UHFFFAOYSA-N
MW438.97 g/mol
LogP4.04
Rot. Bonds3

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

(5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;1H-pyrazol-5-amine;thiophene-2-carbonyl chloride (PubChem CID 157261846) has the molecular formula C17H19ClN6O2S2 and a molecular weight of 438.97 g/mol. Its IUPAC name is (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;1H-pyrazol-5-amine;thiophene-2-carbonyl chloride.

Molecular Properties

Compound Name(5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;1H-pyrazol-5-amine;thiophene-2-carbonyl chloride
PubChem CID157261846
Molecular FormulaC17H19ClN6O2S2
Molecular Weight438.97 g/mol
Exact Mass438.07
IUPAC Name(5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;1H-pyrazol-5-amine;thiophene-2-carbonyl chloride
SMILESC.Nc1[nH]ncc1C(=O)c1cccs1.Nc1ccn[nH]1.O=C(Cl)c1cccs1
InChIInChI=1S/C8H7N3OS.C5H3ClOS.C3H5N3.CH4/c9-8-5(4-10-11-8)7(12)6-2-1-3-13-6;6-5(7)4-2-1-3-8-4;4-3-1-2-5-6-3;/h1-4H,(H3,9,10,11);1-3H;1-2H,(H3,4,5,6);1H4
InChIKeyAXNYZQJUXSYNJK-UHFFFAOYSA-N
XLogP4.04
TPSA143.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.97
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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;1H-pyrazol-5-amine;thiophene-2-carbonyl chloride?
The IUPAC name of (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;1H-pyrazol-5-amine;thiophene-2-carbonyl chloride (CID 157261846) is (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;1H-pyrazol-5-amine;thiophene-2-carbonyl chloride.
What is the SMILES notation for (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;1H-pyrazol-5-amine;thiophene-2-carbonyl chloride?
The canonical SMILES for (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;1H-pyrazol-5-amine;thiophene-2-carbonyl chloride is C.Nc1[nH]ncc1C(=O)c1cccs1.Nc1ccn[nH]1.O=C(Cl)c1cccs1.
What is the InChIKey of (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;1H-pyrazol-5-amine;thiophene-2-carbonyl chloride?
The InChIKey is AXNYZQJUXSYNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS.C5H3ClOS.C3H5N3.CH4/c9-8-5(4-10-11-8)7(12)6-2-1-3-13-6;6-5(7)4-2-1-3-8-4;4-3-1-2-5-6-3;/h1-4H,(H3,9,10,11);1-3H;1-2H,(H3,4,5,6);1H4.
What are the key properties of (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;1H-pyrazol-5-amine;thiophene-2-carbonyl chloride?
(5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;1H-pyrazol-5-amine;thiophene-2-carbonyl chloride has a molecular weight of 438.97 g/mol, XLogP of 4.04, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone;methane;1H-pyrazol-5-amine;thiophene-2-carbonyl chloride is sourced from PubChem (CID 157261846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).