2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol

C10H5ClFN3S — CID 137393073

IUPAC2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol
SMILESFc1cncc(-n2cc(C#CS)c(Cl)n2)c1
InChIInChI=1S/C10H5ClFN3S/c11-10-7(1-2-16)6-15(14-10)9-3-8(12)4-13-5-9/h3-6,16H
InChIKeyKVZLXNCQYGKBBX-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.30
Rot. Bonds1

About 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol

2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol (PubChem CID 137393073) has the molecular formula C10H5ClFN3S and a molecular weight of 253.69 g/mol. Its IUPAC name is 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol.

Molecular Properties

Compound Name2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol
PubChem CID137393073
Molecular FormulaC10H5ClFN3S
Molecular Weight253.69 g/mol
Exact Mass252.99
IUPAC Name2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol
SMILESFc1cncc(-n2cc(C#CS)c(Cl)n2)c1
InChIInChI=1S/C10H5ClFN3S/c11-10-7(1-2-16)6-15(14-10)9-3-8(12)4-13-5-9/h3-6,16H
InChIKeyKVZLXNCQYGKBBX-UHFFFAOYSA-N
XLogP2.30
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol?
The IUPAC name of 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol (CID 137393073) is 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol.
What is the SMILES notation for 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol?
The canonical SMILES for 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol is Fc1cncc(-n2cc(C#CS)c(Cl)n2)c1.
What is the InChIKey of 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol?
The InChIKey is KVZLXNCQYGKBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFN3S/c11-10-7(1-2-16)6-15(14-10)9-3-8(12)4-13-5-9/h3-6,16H.
What are the key properties of 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol?
2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol has a molecular weight of 253.69 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol is sourced from PubChem (CID 137393073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).