4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C18H19F3N2O — CID 69296611

IUPAC4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC1(c2[nH]n(-c3ccccc3C(F)(F)F)c(=O)c2CC2CC2)CC1
InChIInChI=1S/C18H19F3N2O/c1-17(8-9-17)15-12(10-11-6-7-11)16(24)23(22-15)14-5-3-2-4-13(14)18(19,20)21/h2-5,11,22H,6-10H2,1H3
InChIKeyIBHDOMBJINZHHT-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.19
Rot. Bonds4

About 4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 69296611) has the molecular formula C18H19F3N2O and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID69296611
Molecular FormulaC18H19F3N2O
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC1(c2[nH]n(-c3ccccc3C(F)(F)F)c(=O)c2CC2CC2)CC1
InChIInChI=1S/C18H19F3N2O/c1-17(8-9-17)15-12(10-11-6-7-11)16(24)23(22-15)14-5-3-2-4-13(14)18(19,20)21/h2-5,11,22H,6-10H2,1H3
InChIKeyIBHDOMBJINZHHT-UHFFFAOYSA-N
XLogP4.19
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 69296611) is 4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is CC1(c2[nH]n(-c3ccccc3C(F)(F)F)c(=O)c2CC2CC2)CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is IBHDOMBJINZHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O/c1-17(8-9-17)15-12(10-11-6-7-11)16(24)23(22-15)14-5-3-2-4-13(14)18(19,20)21/h2-5,11,22H,6-10H2,1H3.
What are the key properties of 4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 336.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-5-(1-methylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 69296611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).