3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole

C16H16F3N3O — CID 174729531

IUPAC3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole
SMILESCc1n[nH]c(C)c1C(Cc1ccc(C(F)(F)F)o1)c1cc[nH]c1
InChIInChI=1S/C16H16F3N3O/c1-9-15(10(2)22-21-9)13(11-5-6-20-8-11)7-12-3-4-14(23-12)16(17,18)19/h3-6,8,13,20H,7H2,1-2H3,(H,21,22)
InChIKeyMDTMYZKPOMZFLM-UHFFFAOYSA-N
MW323.32 g/mol
LogP4.34
Rot. Bonds4

About 3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole

3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole (PubChem CID 174729531) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole
PubChem CID174729531
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole
SMILESCc1n[nH]c(C)c1C(Cc1ccc(C(F)(F)F)o1)c1cc[nH]c1
InChIInChI=1S/C16H16F3N3O/c1-9-15(10(2)22-21-9)13(11-5-6-20-8-11)7-12-3-4-14(23-12)16(17,18)19/h3-6,8,13,20H,7H2,1-2H3,(H,21,22)
InChIKeyMDTMYZKPOMZFLM-UHFFFAOYSA-N
XLogP4.34
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole (CID 174729531) is 3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole is Cc1n[nH]c(C)c1C(Cc1ccc(C(F)(F)F)o1)c1cc[nH]c1.
What is the InChIKey of 3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole?
The InChIKey is MDTMYZKPOMZFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-9-15(10(2)22-21-9)13(11-5-6-20-8-11)7-12-3-4-14(23-12)16(17,18)19/h3-6,8,13,20H,7H2,1-2H3,(H,21,22).
What are the key properties of 3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole?
3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole has a molecular weight of 323.32 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[1-(1H-pyrrol-3-yl)-2-[5-(trifluoromethyl)furan-2-yl]ethyl]-1H-pyrazole is sourced from PubChem (CID 174729531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).