1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite

C18H23ClFN3OS — CID 143094995

IUPAC1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite
SMILESCC(SF)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C18H23ClFN3OS/c1-11(25-20)15-14(19)16(23(5)22-15)17(24)21-10-12-6-8-13(9-7-12)18(2,3)4/h6-9,11H,10H2,1-5H3,(H,21,24)
InChIKeyBBUPHYXYZJOMRS-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.98
Rot. Bonds5

About 1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite

1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite (PubChem CID 143094995) has the molecular formula C18H23ClFN3OS and a molecular weight of 383.92 g/mol. Its IUPAC name is 1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite.

Molecular Properties

Compound Name1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite
PubChem CID143094995
Molecular FormulaC18H23ClFN3OS
Molecular Weight383.92 g/mol
Exact Mass383.12
IUPAC Name1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite
SMILESCC(SF)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C18H23ClFN3OS/c1-11(25-20)15-14(19)16(23(5)22-15)17(24)21-10-12-6-8-13(9-7-12)18(2,3)4/h6-9,11H,10H2,1-5H3,(H,21,24)
InChIKeyBBUPHYXYZJOMRS-UHFFFAOYSA-N
XLogP4.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554
[[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate
CID 163754005
3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide
CID 59678617
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-cyclopropyl-1-methylpyrazole-5-carboxamide
CID 14460888
N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide
CID 24865553
4-acetamido-N-[(4-tert-butylphenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide
CID 14460811
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-((18F)fluoromethyl)pyrazole-5-carboxamide;N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide;N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide;N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-(18F)fluoroethyl)-1-methylpyrazole-5-carboxamide;N-[(4-tert-butylphenyl)methyl]-3-ethyl-4-(18F)fluoro-1-methylpyrazole-5-carboxamide;4-chloro-3-ethyl-N-[[4-(1-(18F)fluoro-2-methylpropan-2-yl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;(18F)fluoromethane
CID 159745408
4-chloro-3-ethyl-N-[(4-ethylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460827
4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008416
4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460836
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide
CID 70157702
5-(4-tert-butylphenyl)-N-[(4-fluorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 46105017

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite?
The IUPAC name of 1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite (CID 143094995) is 1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite.
What is the SMILES notation for 1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite?
The canonical SMILES for 1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite is CC(SF)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl.
What is the InChIKey of 1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite?
The InChIKey is BBUPHYXYZJOMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3OS/c1-11(25-20)15-14(19)16(23(5)22-15)17(24)21-10-12-6-8-13(9-7-12)18(2,3)4/h6-9,11H,10H2,1-5H3,(H,21,24).
What are the key properties of 1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite?
1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite has a molecular weight of 383.92 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite is sourced from PubChem (CID 143094995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).