1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole

C22H18ClN3O3S2 — CID 90718945

IUPAC1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole
SMILESCC(N=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C22H18ClN3O3S2/c1-14(25-27)18-13-20(26(24-18)19-9-4-3-8-17(19)23)22-11-10-21(30-22)15-6-5-7-16(12-15)31(2,28)29/h3-14H,1-2H3
InChIKeyVKDRGQGIISFYEX-UHFFFAOYSA-N
MW471.99 g/mol
LogP6.15
Rot. Bonds6

About 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole

1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole (PubChem CID 90718945) has the molecular formula C22H18ClN3O3S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole
PubChem CID90718945
Molecular FormulaC22H18ClN3O3S2
Molecular Weight471.99 g/mol
Exact Mass471.05
IUPAC Name1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole
SMILESCC(N=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C22H18ClN3O3S2/c1-14(25-27)18-13-20(26(24-18)19-9-4-3-8-17(19)23)22-11-10-21(30-22)15-6-5-7-16(12-15)31(2,28)29/h3-14H,1-2H3
InChIKeyVKDRGQGIISFYEX-UHFFFAOYSA-N
XLogP6.15
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine
CID 59632540
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole
CID 59631744
(1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine
CID 68655824
1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane
CID 68656182
1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid
CID 59632273
4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one
CID 59631808
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone
CID 59633230
5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole
CID 59631791
1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide
CID 59632280
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 59633331
N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide
CID 141333872
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide
CID 59633057

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole (CID 90718945) is 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole is CC(N=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole?
The InChIKey is VKDRGQGIISFYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S2/c1-14(25-27)18-13-20(26(24-18)19-9-4-3-8-17(19)23)22-11-10-21(30-22)15-6-5-7-16(12-15)31(2,28)29/h3-14H,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole?
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole has a molecular weight of 471.99 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole is sourced from PubChem (CID 90718945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).