3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide

C22H27ClF3N3O3S — CID 57398548

IUPAC3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)NC(=O)CCc1cc(C2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H27ClF3N3O3S/c1-2-3-4-11-33(31,32)28-21(30)10-9-18-13-20(15-5-6-15)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-8,12-13,15H,2-6,9-11,14H2,1H3,(H,28,30)
InChIKeyCZUGCMSQWBYDPK-UHFFFAOYSA-N
MW505.99 g/mol
LogP5.05
Rot. Bonds11

About 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide

3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide (PubChem CID 57398548) has the molecular formula C22H27ClF3N3O3S and a molecular weight of 505.99 g/mol. Its IUPAC name is 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide.

Molecular Properties

Compound Name3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide
PubChem CID57398548
Molecular FormulaC22H27ClF3N3O3S
Molecular Weight505.99 g/mol
Exact Mass505.14
IUPAC Name3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)NC(=O)CCc1cc(C2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H27ClF3N3O3S/c1-2-3-4-11-33(31,32)28-21(30)10-9-18-13-20(15-5-6-15)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-8,12-13,15H,2-6,9-11,14H2,1H3,(H,28,30)
InChIKeyCZUGCMSQWBYDPK-UHFFFAOYSA-N
XLogP5.05
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.99
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide?
The IUPAC name of 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide (CID 57398548) is 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide.
What is the SMILES notation for 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide?
The canonical SMILES for 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide is CCCCCS(=O)(=O)NC(=O)CCc1cc(C2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide?
The InChIKey is CZUGCMSQWBYDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N3O3S/c1-2-3-4-11-33(31,32)28-21(30)10-9-18-13-20(15-5-6-15)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-8,12-13,15H,2-6,9-11,14H2,1H3,(H,28,30).
What are the key properties of 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide?
3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide has a molecular weight of 505.99 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide is sourced from PubChem (CID 57398548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).