(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

C23H21F3N2O4S — CID 19599107

IUPAC(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
SMILESCn1nc(C2CC2)c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1OCc1ccccc1
InChIInChI=1S/C23H21F3N2O4S/c1-28-22(32-13-14-6-4-3-5-7-14)19(20(27-28)15-8-9-15)21(29)17-11-10-16(23(24,25)26)12-18(17)33(2,30)31/h3-7,10-12,15H,8-9,13H2,1-2H3
InChIKeyRHKLCYANDDIRMQ-UHFFFAOYSA-N
MW478.49 g/mol
LogP4.53
Rot. Bonds7

About (3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (PubChem CID 19599107) has the molecular formula C23H21F3N2O4S and a molecular weight of 478.49 g/mol. Its IUPAC name is (3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
PubChem CID19599107
Molecular FormulaC23H21F3N2O4S
Molecular Weight478.49 g/mol
Exact Mass478.12
IUPAC Name(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
SMILESCn1nc(C2CC2)c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1OCc1ccccc1
InChIInChI=1S/C23H21F3N2O4S/c1-28-22(32-13-14-6-4-3-5-7-14)19(20(27-28)15-8-9-15)21(29)17-11-10-16(23(24,25)26)12-18(17)33(2,30)31/h3-7,10-12,15H,8-9,13H2,1-2H3
InChIKeyRHKLCYANDDIRMQ-UHFFFAOYSA-N
XLogP4.53
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (CID 19599107) is (3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is Cn1nc(C2CC2)c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1OCc1ccccc1.
What is the InChIKey of (3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is RHKLCYANDDIRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4S/c1-28-22(32-13-14-6-4-3-5-7-14)19(20(27-28)15-8-9-15)21(29)17-11-10-16(23(24,25)26)12-18(17)33(2,30)31/h3-7,10-12,15H,8-9,13H2,1-2H3.
What are the key properties of (3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 478.49 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 19599107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).