(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone

C22H25ClN4OS — CID 17458243

IUPAC(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C22H25ClN4OS/c1-16-21(17(2)27(24-16)14-18-6-4-3-5-7-18)22(28)26-12-10-25(11-13-26)15-19-8-9-20(23)29-19/h3-9H,10-15H2,1-2H3
InChIKeyGXOWSKJNPQIMMG-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.22
Rot. Bonds5

About (1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone

(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 17458243) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is (1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID17458243
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C22H25ClN4OS/c1-16-21(17(2)27(24-16)14-18-6-4-3-5-7-18)22(28)26-12-10-25(11-13-26)15-19-8-9-20(23)29-19/h3-9H,10-15H2,1-2H3
InChIKeyGXOWSKJNPQIMMG-UHFFFAOYSA-N
XLogP4.22
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 9041474
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 60641592
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 34580387
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 37209594
(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-methoxypiperidin-1-yl)methanone
CID 56810648
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 7494641
[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-phenylmethanone
CID 31363148
(1-benzyl-5-methyl-3-propylpyrazol-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 42817686
2-[4-(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)piperazin-1-yl]-N-propylacetamide
CID 134014653
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 55634930
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone (CID 17458243) is (1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone is Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of (1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is GXOWSKJNPQIMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-16-21(17(2)27(24-16)14-18-6-4-3-5-7-18)22(28)26-12-10-25(11-13-26)15-19-8-9-20(23)29-19/h3-9H,10-15H2,1-2H3.
What are the key properties of (1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone?
(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 428.99 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 17458243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).