1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole

C33H32ClN3O3S2 — CID 69120169

IUPAC1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole
SMILESCOc1cccc(C2CCCN2Cc2cc(Cc3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C33H32ClN3O3S2/c1-40-27-10-5-8-23(18-27)31-14-7-17-36(31)22-25-20-26(37(35-25)32-13-4-3-12-30(32)34)21-28-15-16-33(41-28)24-9-6-11-29(19-24)42(2,38)39/h3-6,8-13,15-16,18-20,31H,7,14,17,21-22H2,1-2H3
InChIKeyONUHLELNJYPCIL-UHFFFAOYSA-N
MW618.22 g/mol
LogP7.59
Rot. Bonds9

About 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole

1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole (PubChem CID 69120169) has the molecular formula C33H32ClN3O3S2 and a molecular weight of 618.22 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole
PubChem CID69120169
Molecular FormulaC33H32ClN3O3S2
Molecular Weight618.22 g/mol
Exact Mass617.16
IUPAC Name1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole
SMILESCOc1cccc(C2CCCN2Cc2cc(Cc3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C33H32ClN3O3S2/c1-40-27-10-5-8-23(18-27)31-14-7-17-36(31)22-25-20-26(37(35-25)32-13-4-3-12-30(32)34)21-28-15-16-33(41-28)24-9-6-11-29(19-24)42(2,38)39/h3-6,8-13,15-16,18-20,31H,7,14,17,21-22H2,1-2H3
InChIKeyONUHLELNJYPCIL-UHFFFAOYSA-N
XLogP7.59
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.22
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate
CID 59633433
2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole
CID 59632109
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]pyrazol-3-yl]methyl]-2-methylpiperazine
CID 68655639
1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
CID 59633229
N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine
CID 59632889
5-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]-1H-pyrazole
CID 56912082
5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 69120821
5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole
CID 59631791
1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 59632400
1-[3-(benzenesulfonyl)propyl]-2-(3-methoxyphenyl)pyrrolidine
CID 55923064
N-[3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 94797205

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole (CID 69120169) is 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole is COc1cccc(C2CCCN2Cc2cc(Cc3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)c1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole?
The InChIKey is ONUHLELNJYPCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O3S2/c1-40-27-10-5-8-23(18-27)31-14-7-17-36(31)22-25-20-26(37(35-25)32-13-4-3-12-30(32)34)21-28-15-16-33(41-28)24-9-6-11-29(19-24)42(2,38)39/h3-6,8-13,15-16,18-20,31H,7,14,17,21-22H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole?
1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole has a molecular weight of 618.22 g/mol, XLogP of 7.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]pyrazole is sourced from PubChem (CID 69120169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).