1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole

C13H11ClN2 — CID 170468440

IUPAC1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole
SMILESClCCC#Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H11ClN2/c14-9-2-1-4-12-5-7-13(8-6-12)16-11-3-10-15-16/h3,5-8,10-11H,2,9H2
InChIKeyAOWGLTLMVNGSPG-UHFFFAOYSA-N
MW230.70 g/mol
LogP2.85
Rot. Bonds2

About 1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole

1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole (PubChem CID 170468440) has the molecular formula C13H11ClN2 and a molecular weight of 230.70 g/mol. Its IUPAC name is 1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole.

Molecular Properties

Compound Name1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole
PubChem CID170468440
Molecular FormulaC13H11ClN2
Molecular Weight230.70 g/mol
Exact Mass230.06
IUPAC Name1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole
SMILESClCCC#Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H11ClN2/c14-9-2-1-4-12-5-7-13(8-6-12)16-11-3-10-15-16/h3,5-8,10-11H,2,9H2
InChIKeyAOWGLTLMVNGSPG-UHFFFAOYSA-N
XLogP2.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.70
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole
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1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one
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1-(4-bromophenyl)pyrazole
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N-(5-methylhexan-2-yl)-4-pyrazol-1-ylaniline
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1-(3,4-dichlorophenyl)pyrazole
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4-pyrazol-1-ylbenzoate
CID 5158283
4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole?
The IUPAC name of 1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole (CID 170468440) is 1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole.
What is the SMILES notation for 1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole?
The canonical SMILES for 1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole is ClCCC#Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole?
The InChIKey is AOWGLTLMVNGSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2/c14-9-2-1-4-12-5-7-13(8-6-12)16-11-3-10-15-16/h3,5-8,10-11H,2,9H2.
What are the key properties of 1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole?
1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole has a molecular weight of 230.70 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole is sourced from PubChem (CID 170468440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).