N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide

C26H31ClFN5O — CID 55933785

IUPACN-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H31ClFN5O/c1-20-24(25(27)33(30-20)23-11-9-22(28)10-12-23)26(34)29-13-5-6-14-31-15-17-32(18-16-31)19-21-7-3-2-4-8-21/h2-4,7-12H,5-6,13-19H2,1H3,(H,29,34)
InChIKeyWMLFECFHSVGSJY-UHFFFAOYSA-N
MW484.02 g/mol
LogP4.30
Rot. Bonds9

About N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide

N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide (PubChem CID 55933785) has the molecular formula C26H31ClFN5O and a molecular weight of 484.02 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
PubChem CID55933785
Molecular FormulaC26H31ClFN5O
Molecular Weight484.02 g/mol
Exact Mass483.22
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H31ClFN5O/c1-20-24(25(27)33(30-20)23-11-9-22(28)10-12-23)26(34)29-13-5-6-14-31-15-17-32(18-16-31)19-21-7-3-2-4-8-21/h2-4,7-12H,5-6,13-19H2,1H3,(H,29,34)
InChIKeyWMLFECFHSVGSJY-UHFFFAOYSA-N
XLogP4.30
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
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N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
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5-chloro-1-[(4-fluorophenyl)methyl]-N-hexyl-3-methylpyrazole-4-carboxamide
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5-chloro-1-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78839556
5-chloro-N-[2-(N-ethyl-2-methylanilino)ethyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55717591
[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
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5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide (CID 55933785) is N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The InChIKey is WMLFECFHSVGSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O/c1-20-24(25(27)33(30-20)23-11-9-22(28)10-12-23)26(34)29-13-5-6-14-31-15-17-32(18-16-31)19-21-7-3-2-4-8-21/h2-4,7-12H,5-6,13-19H2,1H3,(H,29,34).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide has a molecular weight of 484.02 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55933785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).