N-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide

C22H17ClFN5OS — CID 17021728

IUPACN-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(-c2ccc(F)cc2)n1)Nc1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C22H17ClFN5OS/c23-18-13-29(12-15-4-2-1-3-5-15)28-21(18)27-20(30)14-31-22-25-11-10-19(26-22)16-6-8-17(24)9-7-16/h1-11,13H,12,14H2,(H,27,28,30)
InChIKeyXHOHXFOBOCMJIW-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.91
Rot. Bonds7

About N-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide

N-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 17021728) has the molecular formula C22H17ClFN5OS and a molecular weight of 453.93 g/mol. Its IUPAC name is N-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID17021728
Molecular FormulaC22H17ClFN5OS
Molecular Weight453.93 g/mol
Exact Mass453.08
IUPAC NameN-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(-c2ccc(F)cc2)n1)Nc1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C22H17ClFN5OS/c23-18-13-29(12-15-4-2-1-3-5-15)28-21(18)27-20(30)14-31-22-25-11-10-19(26-22)16-6-8-17(24)9-7-16/h1-11,13H,12,14H2,(H,27,28,30)
InChIKeyXHOHXFOBOCMJIW-UHFFFAOYSA-N
XLogP4.91
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid
CID 39853514
N-(2-phenylethyl)-2-(4-phenylpyrimidin-2-yl)sulfanylacetamide
CID 6487647
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide
CID 19409059
2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 19583218
2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 19583117
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508873
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-phenylacetamide
CID 19396536
N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19400722
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19409129
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3228873
2-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19401062
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 19509493

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide (CID 17021728) is N-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nccc(-c2ccc(F)cc2)n1)Nc1nn(Cc2ccccc2)cc1Cl.
What is the InChIKey of N-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is XHOHXFOBOCMJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5OS/c23-18-13-29(12-15-4-2-1-3-5-15)28-21(18)27-20(30)14-31-22-25-11-10-19(26-22)16-6-8-17(24)9-7-16/h1-11,13H,12,14H2,(H,27,28,30).
What are the key properties of N-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide?
N-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 453.93 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 17021728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).