[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone

C20H21ClN4OS — CID 37209594

IUPAC[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C20H21ClN4OS/c1-15-18(13-22-25(15)16-5-3-2-4-6-16)20(26)24-11-9-23(10-12-24)14-17-7-8-19(21)27-17/h2-8,13H,9-12,14H2,1H3
InChIKeyCIOSYOPSXJLJCC-UHFFFAOYSA-N
MW400.94 g/mol
LogP3.85
Rot. Bonds4

About [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 37209594) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
PubChem CID37209594
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C20H21ClN4OS/c1-15-18(13-22-25(15)16-5-3-2-4-6-16)20(26)24-11-9-23(10-12-24)14-17-7-8-19(21)27-17/h2-8,13H,9-12,14H2,1H3
InChIKeyCIOSYOPSXJLJCC-UHFFFAOYSA-N
XLogP3.85
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 46422149
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 34405473
(5-methyl-1-phenylpyrazol-4-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 134035746
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 60641592
(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 17458243
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 55634930
3-[4-(4-benzylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
CID 24650028
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 27841515
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 134051757
(5-methyl-1-phenylpyrazol-4-yl)-(1,3-thiazolidin-3-yl)methanone
CID 122332028
(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30767567
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone (CID 37209594) is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone is Cc1c(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cnn1-c1ccccc1.
What is the InChIKey of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The InChIKey is CIOSYOPSXJLJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-15-18(13-22-25(15)16-5-3-2-4-6-16)20(26)24-11-9-23(10-12-24)14-17-7-8-19(21)27-17/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 400.94 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 37209594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).