1-pent-4-ynyl-4-(trifluoromethyl)pyrazole

C9H9F3N2 — CID 115872260

IUPAC1-pent-4-ynyl-4-(trifluoromethyl)pyrazole
SMILESC#CCCCn1cc(C(F)(F)F)cn1
InChIInChI=1S/C9H9F3N2/c1-2-3-4-5-14-7-8(6-13-14)9(10,11)12/h1,6-7H,3-5H2
InChIKeyXJBJJCQNXIMQRW-UHFFFAOYSA-N
MW202.18 g/mol
LogP2.32
Rot. Bonds3

About 1-pent-4-ynyl-4-(trifluoromethyl)pyrazole

1-pent-4-ynyl-4-(trifluoromethyl)pyrazole (PubChem CID 115872260) has the molecular formula C9H9F3N2 and a molecular weight of 202.18 g/mol. Its IUPAC name is 1-pent-4-ynyl-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-pent-4-ynyl-4-(trifluoromethyl)pyrazole
PubChem CID115872260
Molecular FormulaC9H9F3N2
Molecular Weight202.18 g/mol
Exact Mass202.07
IUPAC Name1-pent-4-ynyl-4-(trifluoromethyl)pyrazole
SMILESC#CCCCn1cc(C(F)(F)F)cn1
InChIInChI=1S/C9H9F3N2/c1-2-3-4-5-14-7-8(6-13-14)9(10,11)12/h1,6-7H,3-5H2
InChIKeyXJBJJCQNXIMQRW-UHFFFAOYSA-N
XLogP2.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-4-(trifluoromethyl)pyrazole
CID 173052071
2-methyl-2-(methylamino)-6-[4-(trifluoromethyl)pyrazol-1-yl]hexan-1-ol
CID 64811507
1-(2-phenylsulfanylethyl)-4-(trifluoromethyl)pyrazole
CID 79349118
5-[3-[4-(trifluoromethyl)pyrazol-1-yl]propyl]-1H-indol-3-amine
CID 167467626
1-but-3-ynyl-4-propan-2-ylpyrazole
CID 88570779
(1-but-3-ynylpyrazol-4-yl)methanamine
CID 63644007
N-[(1-propylpyrazol-4-yl)methyl]pent-4-yn-1-amine
CID 103701847
ethane;1-methyl-4-(trifluoromethyl)pyrazole
CID 145172818
1-but-3-ynylpyrazole-4-sulfonyl chloride
CID 82911980
5-methyl-1-pent-4-ynyltriazole
CID 130473250
4-bromo-1-(4,4,4-trifluorobutyl)pyrazole
CID 115517822
N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113245115

Frequently Asked Questions

What is the IUPAC name of 1-pent-4-ynyl-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-pent-4-ynyl-4-(trifluoromethyl)pyrazole (CID 115872260) is 1-pent-4-ynyl-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-pent-4-ynyl-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-pent-4-ynyl-4-(trifluoromethyl)pyrazole is C#CCCCn1cc(C(F)(F)F)cn1.
What is the InChIKey of 1-pent-4-ynyl-4-(trifluoromethyl)pyrazole?
The InChIKey is XJBJJCQNXIMQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2/c1-2-3-4-5-14-7-8(6-13-14)9(10,11)12/h1,6-7H,3-5H2.
What are the key properties of 1-pent-4-ynyl-4-(trifluoromethyl)pyrazole?
1-pent-4-ynyl-4-(trifluoromethyl)pyrazole has a molecular weight of 202.18 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-4-ynyl-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 115872260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).