1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide

C20H28FN3OS — CID 141406985

IUPAC1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIInChI=1S/C20H28FN3OS/c1-20(2,3)24-18(15-8-10-16(21)11-9-15)14-17(23-24)19(25)22-12-6-4-5-7-13-26/h8-11,14,26H,4-7,12-13H2,1-3H3,(H,22,25)
InChIKeyMBOKQDXKJZMUCF-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.66
Rot. Bonds8

About 1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide

1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide (PubChem CID 141406985) has the molecular formula C20H28FN3OS and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide
PubChem CID141406985
Molecular FormulaC20H28FN3OS
Molecular Weight377.53 g/mol
Exact Mass377.19
IUPAC Name1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIInChI=1S/C20H28FN3OS/c1-20(2,3)24-18(15-8-10-16(21)11-9-15)14-17(23-24)19(25)22-12-6-4-5-7-13-26/h8-11,14,26H,4-7,12-13H2,1-3H3,(H,22,25)
InChIKeyMBOKQDXKJZMUCF-UHFFFAOYSA-N
XLogP4.66
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidobutyl)-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110356838
5-(4-fluorophenyl)-N-(4-sulfanylbutyl)-1,2-oxazole-3-carboxamide
CID 127025539
3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
CID 127026739
N-(2-benzamidoethyl)-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110309443
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide
CID 51349331
5-(4-tert-butylphenyl)-N-[(4-fluorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 46105017
1-ethyl-5-(4-fluorophenyl)pyrazole-3-carbohydrazide
CID 91871685
1-decyl-5-(4-fluorophenyl)-N-hydroxypyrazole-3-carboxamide
CID 177375928
1-tert-butyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide
CID 55851209
5-(4-fluorophenyl)-1-methyl-N-[2-(4-nitrophenyl)ethyl]pyrazole-3-carboxamide
CID 110311220
methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate
CID 51085909
1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide
CID 110022431

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide (CID 141406985) is 1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide is CC(C)(C)n1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1.
What is the InChIKey of 1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide?
The InChIKey is MBOKQDXKJZMUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3OS/c1-20(2,3)24-18(15-8-10-16(21)11-9-15)14-17(23-24)19(25)22-12-6-4-5-7-13-26/h8-11,14,26H,4-7,12-13H2,1-3H3,(H,22,25).
What are the key properties of 1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide?
1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide is sourced from PubChem (CID 141406985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).