N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride

C20H30Cl2FN5O — CID 120757022

IUPACN-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride
SMILESCc1cc(NC(=O)CN2CCNCC2c2cccc(F)c2)n(C(C)(C)C)n1.Cl.Cl
InChIInChI=1S/C20H28FN5O.2ClH/c1-14-10-18(26(24-14)20(2,3)4)23-19(27)13-25-9-8-22-12-17(25)15-6-5-7-16(21)11-15;;/h5-7,10-11,17,22H,8-9,12-13H2,1-4H3,(H,23,27);2*1H
InChIKeyMVSZFBWXEKPMJH-UHFFFAOYSA-N
MW446.40 g/mol
LogP3.51
Rot. Bonds4

About N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride

N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride (PubChem CID 120757022) has the molecular formula C20H30Cl2FN5O and a molecular weight of 446.40 g/mol. Its IUPAC name is N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride
PubChem CID120757022
Molecular FormulaC20H30Cl2FN5O
Molecular Weight446.40 g/mol
Exact Mass445.18
IUPAC NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride
SMILESCc1cc(NC(=O)CN2CCNCC2c2cccc(F)c2)n(C(C)(C)C)n1.Cl.Cl
InChIInChI=1S/C20H28FN5O.2ClH/c1-14-10-18(26(24-14)20(2,3)4)23-19(27)13-25-9-8-22-12-17(25)15-6-5-7-16(21)11-15;;/h5-7,10-11,17,22H,8-9,12-13H2,1-4H3,(H,23,27);2*1H
InChIKeyMVSZFBWXEKPMJH-UHFFFAOYSA-N
XLogP3.51
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;dihydrochloride
CID 120755819
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride
CID 120756456
N-(4-fluorophenyl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120756678
N-(2,6-dichlorophenyl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120756950
N-(2,5-dimethylphenyl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120756812
N-(4-chloro-2-methylphenyl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120757048
N-(2-cyclopentylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride
CID 120756360
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(3-methylbutan-2-yl)acetamide;hydrochloride
CID 120756468
N-(2-bromophenyl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120756344
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-propylacetamide
CID 120756453
N-cyclopropyl-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide
CID 120756405
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 120757042

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride?
The IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride (CID 120757022) is N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride?
The canonical SMILES for N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride is Cc1cc(NC(=O)CN2CCNCC2c2cccc(F)c2)n(C(C)(C)C)n1.Cl.Cl.
What is the InChIKey of N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride?
The InChIKey is MVSZFBWXEKPMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O.2ClH/c1-14-10-18(26(24-14)20(2,3)4)23-19(27)13-25-9-8-22-12-17(25)15-6-5-7-16(21)11-15;;/h5-7,10-11,17,22H,8-9,12-13H2,1-4H3,(H,23,27);2*1H.
What are the key properties of N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride?
N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride has a molecular weight of 446.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;dihydrochloride is sourced from PubChem (CID 120757022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).