2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

C20H20ClN3OS — CID 16575388

IUPAC2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)C(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3OS/c1-13-19(14(2)24(23-13)17-7-5-4-6-8-17)22-20(25)15(3)26-18-11-9-16(21)10-12-18/h4-12,15H,1-3H3,(H,22,25)
InChIKeyBDLDKMALKTXSHI-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.26
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide (PubChem CID 16575388) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
PubChem CID16575388
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)C(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3OS/c1-13-19(14(2)24(23-13)17-7-5-4-6-8-17)22-20(25)15(3)26-18-11-9-16(21)10-12-18/h4-12,15H,1-3H3,(H,22,25)
InChIKeyBDLDKMALKTXSHI-UHFFFAOYSA-N
XLogP5.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-chlorophenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8647899
2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 47002122
N-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]propanamide
CID 24628215
2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 134037906
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9334963
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]azanium
CID 9334966
4-[(4-chlorobenzoyl)amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzamide
CID 21369168
N-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]acetamide
CID 86804923
(2R)-2-naphthalen-2-ylsulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8883520
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 155950333
2-(4-chloro-2-fluoroanilino)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 26508445
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9253778

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide (CID 16575388) is 2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)C(C)Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The InChIKey is BDLDKMALKTXSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-13-19(14(2)24(23-13)17-7-5-4-6-8-17)22-20(25)15(3)26-18-11-9-16(21)10-12-18/h4-12,15H,1-3H3,(H,22,25).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide has a molecular weight of 385.92 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 16575388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).