N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide

C21H30ClN5O3S — CID 53336506

IUPACN-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide
SMILESCCCCN(C)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H30ClN5O3S/c1-4-6-11-24(3)21(28)17-16-26(5-2)23-20(17)31(29,30)27-14-12-25(13-15-27)19-10-8-7-9-18(19)22/h7-10,16H,4-6,11-15H2,1-3H3
InChIKeyQOFHKEBXBOPHFK-UHFFFAOYSA-N
MW468.02 g/mol
LogP2.94
Rot. Bonds8

About N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide

N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide (PubChem CID 53336506) has the molecular formula C21H30ClN5O3S and a molecular weight of 468.02 g/mol. Its IUPAC name is N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide
PubChem CID53336506
Molecular FormulaC21H30ClN5O3S
Molecular Weight468.02 g/mol
Exact Mass467.18
IUPAC NameN-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide
SMILESCCCCN(C)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H30ClN5O3S/c1-4-6-11-24(3)21(28)17-16-26(5-2)23-20(17)31(29,30)27-14-12-25(13-15-27)19-10-8-7-9-18(19)22/h7-10,16H,4-6,11-15H2,1-3H3
InChIKeyQOFHKEBXBOPHFK-UHFFFAOYSA-N
XLogP2.94
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.02
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide?
The IUPAC name of N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide (CID 53336506) is N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide?
The canonical SMILES for N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide is CCCCN(C)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide?
The InChIKey is QOFHKEBXBOPHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O3S/c1-4-6-11-24(3)21(28)17-16-26(5-2)23-20(17)31(29,30)27-14-12-25(13-15-27)19-10-8-7-9-18(19)22/h7-10,16H,4-6,11-15H2,1-3H3.
What are the key properties of N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide?
N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide has a molecular weight of 468.02 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 53336506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).