3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole

C9H13F3N2 — CID 20664541

IUPAC3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole
SMILESCC(C)c1cc(CCC(F)(F)F)[nH]n1
InChIInChI=1S/C9H13F3N2/c1-6(2)8-5-7(13-14-8)3-4-9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyNDUOSCKBYWZMBQ-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.03
Rot. Bonds3

About 3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole

3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole (PubChem CID 20664541) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole.

Molecular Properties

Compound Name3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole
PubChem CID20664541
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole
SMILESCC(C)c1cc(CCC(F)(F)F)[nH]n1
InChIInChI=1S/C9H13F3N2/c1-6(2)8-5-7(13-14-8)3-4-9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyNDUOSCKBYWZMBQ-UHFFFAOYSA-N
XLogP3.03
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole?
The IUPAC name of 3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole (CID 20664541) is 3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole.
What is the SMILES notation for 3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole?
The canonical SMILES for 3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole is CC(C)c1cc(CCC(F)(F)F)[nH]n1.
What is the InChIKey of 3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole?
The InChIKey is NDUOSCKBYWZMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-6(2)8-5-7(13-14-8)3-4-9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole?
3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole has a molecular weight of 206.21 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole is sourced from PubChem (CID 20664541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).