N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide

C20H28ClN5O3S — CID 53336652

IUPACN-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide
SMILESCCCCN(C)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H28ClN5O3S/c1-4-5-10-23(2)20(27)18-15-24(3)22-19(18)30(28,29)26-13-11-25(12-14-26)17-8-6-16(21)7-9-17/h6-9,15H,4-5,10-14H2,1-3H3
InChIKeyYTXSAAYOXFPPFD-UHFFFAOYSA-N
MW454.00 g/mol
LogP2.46
Rot. Bonds7

About N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide

N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide (PubChem CID 53336652) has the molecular formula C20H28ClN5O3S and a molecular weight of 454.00 g/mol. Its IUPAC name is N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide
PubChem CID53336652
Molecular FormulaC20H28ClN5O3S
Molecular Weight454.00 g/mol
Exact Mass453.16
IUPAC NameN-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide
SMILESCCCCN(C)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H28ClN5O3S/c1-4-5-10-23(2)20(27)18-15-24(3)22-19(18)30(28,29)26-13-11-25(12-14-26)17-8-6-16(21)7-9-17/h6-9,15H,4-5,10-14H2,1-3H3
InChIKeyYTXSAAYOXFPPFD-UHFFFAOYSA-N
XLogP2.46
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide
CID 53336456
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,N-diethyl-1-methylpyrazole-4-carboxamide
CID 53336650
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N-[2-(dimethylamino)ethyl]-1-methylpyrazole-4-carboxamide
CID 53142817
N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide
CID 53336506
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)-1-propylpyrazole-4-carboxamide
CID 53142824
[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 53336711
[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 53336663
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 53142821
1-[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one
CID 53336715
N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide
CID 95095061
N-[(4-chlorophenyl)methyl]-1-methyl-3-piperidin-1-ylsulfonylpyrazole-4-carboxamide
CID 53142858
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(4-fluorophenyl)pyrazole-4-carboxamide
CID 53142711

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide (CID 53336652) is N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide is CCCCN(C)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide?
The InChIKey is YTXSAAYOXFPPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O3S/c1-4-5-10-23(2)20(27)18-15-24(3)22-19(18)30(28,29)26-13-11-25(12-14-26)17-8-6-16(21)7-9-17/h6-9,15H,4-5,10-14H2,1-3H3.
What are the key properties of N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide?
N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide has a molecular weight of 454.00 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 53336652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).