5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole

C13H14ClFN2 — CID 66014899

IUPAC5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole
SMILESCC(C)c1cc(Cl)n(Cc2cccc(F)c2)n1
InChIInChI=1S/C13H14ClFN2/c1-9(2)12-7-13(14)17(16-12)8-10-4-3-5-11(15)6-10/h3-7,9H,8H2,1-2H3
InChIKeyIGGKZALRRPSZEX-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.85
Rot. Bonds3

About 5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole

5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole (PubChem CID 66014899) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole
PubChem CID66014899
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole
SMILESCC(C)c1cc(Cl)n(Cc2cccc(F)c2)n1
InChIInChI=1S/C13H14ClFN2/c1-9(2)12-7-13(14)17(16-12)8-10-4-3-5-11(15)6-10/h3-7,9H,8H2,1-2H3
InChIKeyIGGKZALRRPSZEX-UHFFFAOYSA-N
XLogP3.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 66022590
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5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole
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5-amino-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole-4-carbonitrile
CID 100764842
5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole
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4-bromo-6-chloro-2-[(3-fluorophenyl)methyl]pyridazin-3-one
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5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-propan-2-ylpyrimidine
CID 56900861
3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole
CID 19587106
1-[(3-fluorophenyl)methyl]tetrazol-5-amine
CID 79506981
6-chloro-2-(1-chloroethyl)-1-[(3-fluorophenyl)methyl]benzimidazole
CID 115470870
2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid
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6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methyl]pyridazin-3-one
CID 7659905

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole?
The IUPAC name of 5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole (CID 66014899) is 5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole.
What is the SMILES notation for 5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole?
The canonical SMILES for 5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole is CC(C)c1cc(Cl)n(Cc2cccc(F)c2)n1.
What is the InChIKey of 5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole?
The InChIKey is IGGKZALRRPSZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c1-9(2)12-7-13(14)17(16-12)8-10-4-3-5-11(15)6-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole?
5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole has a molecular weight of 252.72 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole is sourced from PubChem (CID 66014899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).