4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide

C20H27ClFN5O3S — CID 41469777

IUPAC4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)c2c(C)nn(Cc3ccc(F)cc3)c2Cl)CC1
InChIInChI=1S/C20H27ClFN5O3S/c1-4-25(5-2)31(29,30)26-12-10-24(11-13-26)20(28)18-15(3)23-27(19(18)21)14-16-6-8-17(22)9-7-16/h6-9H,4-5,10-14H2,1-3H3
InChIKeyLIYQNGFKBXINBR-UHFFFAOYSA-N
MW471.99 g/mol
LogP2.38
Rot. Bonds7

About 4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide

4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide (PubChem CID 41469777) has the molecular formula C20H27ClFN5O3S and a molecular weight of 471.99 g/mol. Its IUPAC name is 4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide
PubChem CID41469777
Molecular FormulaC20H27ClFN5O3S
Molecular Weight471.99 g/mol
Exact Mass471.15
IUPAC Name4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)c2c(C)nn(Cc3ccc(F)cc3)c2Cl)CC1
InChIInChI=1S/C20H27ClFN5O3S/c1-4-25(5-2)31(29,30)26-12-10-24(11-13-26)20(28)18-15(3)23-27(19(18)21)14-16-6-8-17(22)9-7-16/h6-9H,4-5,10-14H2,1-3H3
InChIKeyLIYQNGFKBXINBR-UHFFFAOYSA-N
XLogP2.38
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide (CID 41469777) is 4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(C(=O)c2c(C)nn(Cc3ccc(F)cc3)c2Cl)CC1.
What is the InChIKey of 4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide?
The InChIKey is LIYQNGFKBXINBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN5O3S/c1-4-25(5-2)31(29,30)26-12-10-24(11-13-26)20(28)18-15(3)23-27(19(18)21)14-16-6-8-17(22)9-7-16/h6-9H,4-5,10-14H2,1-3H3.
What are the key properties of 4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide?
4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide has a molecular weight of 471.99 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide is sourced from PubChem (CID 41469777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).