1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide

C17H13Cl2N3O2S — CID 99817151

IUPAC1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide
SMILESC[S@](=O)c1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C17H13Cl2N3O2S/c1-25(24)14-5-3-13(4-6-14)21-17(23)11-9-20-22(10-11)16-7-2-12(18)8-15(16)19/h2-10H,1H3,(H,21,23)/t25-/m0/s1
InChIKeyGKMLGEZMFNQWHQ-VWLOTQADSA-N
MW394.28 g/mol
LogP4.17
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide

1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide (PubChem CID 99817151) has the molecular formula C17H13Cl2N3O2S and a molecular weight of 394.28 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide
PubChem CID99817151
Molecular FormulaC17H13Cl2N3O2S
Molecular Weight394.28 g/mol
Exact Mass393.01
IUPAC Name1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide
SMILESC[S@](=O)c1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C17H13Cl2N3O2S/c1-25(24)14-5-3-13(4-6-14)21-17(23)11-9-20-22(10-11)16-7-2-12(18)8-15(16)19/h2-10H,1H3,(H,21,23)/t25-/m0/s1
InChIKeyGKMLGEZMFNQWHQ-VWLOTQADSA-N
XLogP4.17
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2,3-dihydroindole-1-carboxamide
CID 71844386
1-(2,4-dichlorophenyl)-N-pyridin-2-ylpyrazole-4-carboxamide
CID 68934305
N-(2-amino-2-methylpropyl)-1-(2,4-dichlorophenyl)pyrazole-4-carboxamide
CID 119630624
1-(2,4-dichlorophenyl)-N-[3-(ethylamino)propyl]pyrazole-4-carboxamide
CID 167952862
N-(3-chloro-4-fluorophenyl)-4-methylsulfinylbenzamide
CID 51191615
5-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]pentanoic acid
CID 119234355
2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-phenylacetic acid
CID 154863010
N-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-2-hydroxypropanamide
CID 122145027
N-(1-amino-2,3-dimethylbutan-2-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119608974
1-(2,4-dichlorophenyl)-N-(2-hydroxyethyl)-N-methylpyrazole-4-carboxamide
CID 110903813
1-(2,4-dichlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]pyrazole-4-carboxamide;hydrochloride
CID 120947316
N-(2-amino-2-oxoethyl)-1-(2,4-dichlorophenyl)-N-methylpyrazole-4-carboxamide
CID 56819330

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide (CID 99817151) is 1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide is C[S@](=O)c1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is GKMLGEZMFNQWHQ-VWLOTQADSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2S/c1-25(24)14-5-3-13(4-6-14)21-17(23)11-9-20-22(10-11)16-7-2-12(18)8-15(16)19/h2-10H,1H3,(H,21,23)/t25-/m0/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide?
1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 394.28 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-[4-[(S)-methylsulfinyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 99817151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).