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

C22H27ClF3N3O3S — CID 68546925

IUPAC3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide
SMILESCC(C)CCS(=O)(=O)NC(=O)CCc1cc(C2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H27ClF3N3O3S/c1-14(2)9-10-33(31,32)28-21(30)8-7-18-12-20(15-3-4-15)27-29(18)13-16-5-6-17(11-19(16)23)22(24,25)26/h5-6,11-12,14-15H,3-4,7-10,13H2,1-2H3,(H,28,30)
InChIKeyDQXSYHXSKJWANE-UHFFFAOYSA-N
MW505.99 g/mol
LogP4.91
Rot. Bonds10

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

3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide (PubChem CID 68546925) 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-(3-methylbutylsulfonyl)propanamide.

Molecular Properties

Compound Name3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide
PubChem CID68546925
Molecular FormulaC22H27ClF3N3O3S
Molecular Weight505.99 g/mol
Exact Mass505.14
IUPAC Name3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide
SMILESCC(C)CCS(=O)(=O)NC(=O)CCc1cc(C2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H27ClF3N3O3S/c1-14(2)9-10-33(31,32)28-21(30)8-7-18-12-20(15-3-4-15)27-29(18)13-16-5-6-17(11-19(16)23)22(24,25)26/h5-6,11-12,14-15H,3-4,7-10,13H2,1-2H3,(H,28,30)
InChIKeyDQXSYHXSKJWANE-UHFFFAOYSA-N
XLogP4.91
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.99
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3-methylbutylsulfonyl)propanamide?
The IUPAC name of 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide (CID 68546925) is 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide.
What is the SMILES notation for 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide?
The canonical SMILES for 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide is CC(C)CCS(=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-(3-methylbutylsulfonyl)propanamide?
The InChIKey is DQXSYHXSKJWANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N3O3S/c1-14(2)9-10-33(31,32)28-21(30)8-7-18-12-20(15-3-4-15)27-29(18)13-16-5-6-17(11-19(16)23)22(24,25)26/h5-6,11-12,14-15H,3-4,7-10,13H2,1-2H3,(H,28,30).
What are the key properties of 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide?
3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide has a molecular weight of 505.99 g/mol, XLogP of 4.91, 10 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-(3-methylbutylsulfonyl)propanamide is sourced from PubChem (CID 68546925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).