(4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

C17H13F3N4O2 — CID 7291518

IUPAC(4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESCC1=C(C#N)[C@](c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C(=O)N1
InChIInChI=1S/C17H13F3N4O2/c1-9-12(8-21)16(15(26)22-9,17(18,19)20)13-10(2)23-24(14(13)25)11-6-4-3-5-7-11/h3-7,23H,1-2H3,(H,22,26)/t16-/m1/s1
InChIKeyBEMMJIXHNXESAY-MRXNPFEDSA-N
MW362.31 g/mol
LogP2.20
Rot. Bonds2

About (4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

(4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (PubChem CID 7291518) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is (4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
PubChem CID7291518
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name(4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESCC1=C(C#N)[C@](c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C(=O)N1
InChIInChI=1S/C17H13F3N4O2/c1-9-12(8-21)16(15(26)22-9,17(18,19)20)13-10(2)23-24(14(13)25)11-6-4-3-5-7-11/h3-7,23H,1-2H3,(H,22,26)/t16-/m1/s1
InChIKeyBEMMJIXHNXESAY-MRXNPFEDSA-N
XLogP2.20
TPSA90.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of (4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (CID 7291518) is (4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for (4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for (4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is CC1=C(C#N)[C@](c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C(=O)N1.
What is the InChIKey of (4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is BEMMJIXHNXESAY-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c1-9-12(8-21)16(15(26)22-9,17(18,19)20)13-10(2)23-24(14(13)25)11-6-4-3-5-7-11/h3-7,23H,1-2H3,(H,22,26)/t16-/m1/s1.
What are the key properties of (4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
(4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 362.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 7291518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).