(5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone

C17H23N5OS — CID 86790185

IUPAC(5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone
SMILESCn1ncc(C(=O)N2CCN(CCSc3ccccc3)CC2)c1N
InChIInChI=1S/C17H23N5OS/c1-20-16(18)15(13-19-20)17(23)22-9-7-21(8-10-22)11-12-24-14-5-3-2-4-6-14/h2-6,13H,7-12,18H2,1H3
InChIKeySTZRWDZSSRSWBL-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.55
Rot. Bonds5

About (5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone

(5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone (PubChem CID 86790185) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone
PubChem CID86790185
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone
SMILESCn1ncc(C(=O)N2CCN(CCSc3ccccc3)CC2)c1N
InChIInChI=1S/C17H23N5OS/c1-20-16(18)15(13-19-20)17(23)22-9-7-21(8-10-22)11-12-24-14-5-3-2-4-6-14/h2-6,13H,7-12,18H2,1H3
InChIKeySTZRWDZSSRSWBL-UHFFFAOYSA-N
XLogP1.55
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-amino-1-methylpyrazol-4-yl)-(azocan-1-yl)methanone
CID 115330379
(5-amino-1-methylpyrazol-4-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 113288574
(5-amino-1-methylpyrazol-4-yl)-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]methanone
CID 110451998
(1,5-dimethylpyrazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 51309247
(5-amino-1-methylpyrazol-4-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 104600720
4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid
CID 79228199
(5-amino-1-methylpyrazol-4-yl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 113288623
1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)piperazine
CID 112731206
(5-amino-1-methylpyrazol-4-yl)-(4-propan-2-ylazepan-1-yl)methanone
CID 115330917
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
CID 56533625
1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid
CID 2961167

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone (CID 86790185) is (5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone is Cn1ncc(C(=O)N2CCN(CCSc3ccccc3)CC2)c1N.
What is the InChIKey of (5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone?
The InChIKey is STZRWDZSSRSWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-20-16(18)15(13-19-20)17(23)22-9-7-21(8-10-22)11-12-24-14-5-3-2-4-6-14/h2-6,13H,7-12,18H2,1H3.
What are the key properties of (5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone?
(5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone has a molecular weight of 345.47 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-methylpyrazol-4-yl)-[4-(2-phenylsulfanylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 86790185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).