1-(3-chloro-4-isocyanophenyl)pyrazole

C10H6ClN3 — CID 140787697

IUPAC1-(3-chloro-4-isocyanophenyl)pyrazole
SMILES[C-]#[N+]c1ccc(-n2cccn2)cc1Cl
InChIInChI=1S/C10H6ClN3/c1-12-10-4-3-8(7-9(10)11)14-6-2-5-13-14/h2-7H
InChIKeyDBHYSKAUVHAFHF-UHFFFAOYSA-N
MW203.63 g/mol
LogP3.08
Rot. Bonds1

About 1-(3-chloro-4-isocyanophenyl)pyrazole

1-(3-chloro-4-isocyanophenyl)pyrazole (PubChem CID 140787697) has the molecular formula C10H6ClN3 and a molecular weight of 203.63 g/mol. Its IUPAC name is 1-(3-chloro-4-isocyanophenyl)pyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-isocyanophenyl)pyrazole
PubChem CID140787697
Molecular FormulaC10H6ClN3
Molecular Weight203.63 g/mol
Exact Mass203.03
IUPAC Name1-(3-chloro-4-isocyanophenyl)pyrazole
SMILES[C-]#[N+]c1ccc(-n2cccn2)cc1Cl
InChIInChI=1S/C10H6ClN3/c1-12-10-4-3-8(7-9(10)11)14-6-2-5-13-14/h2-7H
InChIKeyDBHYSKAUVHAFHF-UHFFFAOYSA-N
XLogP3.08
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-isocyanophenyl)pyrazole?
The IUPAC name of 1-(3-chloro-4-isocyanophenyl)pyrazole (CID 140787697) is 1-(3-chloro-4-isocyanophenyl)pyrazole.
What is the SMILES notation for 1-(3-chloro-4-isocyanophenyl)pyrazole?
The canonical SMILES for 1-(3-chloro-4-isocyanophenyl)pyrazole is [C-]#[N+]c1ccc(-n2cccn2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-isocyanophenyl)pyrazole?
The InChIKey is DBHYSKAUVHAFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3/c1-12-10-4-3-8(7-9(10)11)14-6-2-5-13-14/h2-7H.
What are the key properties of 1-(3-chloro-4-isocyanophenyl)pyrazole?
1-(3-chloro-4-isocyanophenyl)pyrazole has a molecular weight of 203.63 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-isocyanophenyl)pyrazole is sourced from PubChem (CID 140787697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).