4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide

C25H29N5O3S — CID 33007832

IUPAC4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1
InChIInChI=1S/C25H29N5O3S/c1-27(2)34(32,33)30-17-15-28(16-18-30)24(31)14-13-23-20-29(19-21-9-5-3-6-10-21)26-25(23)22-11-7-4-8-12-22/h3-14,20H,15-19H2,1-2H3/b14-13+
InChIKeyKJHPIXLJJOZHFY-BUHFOSPRSA-N
MW479.61 g/mol
LogP2.56
Rot. Bonds7

About 4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 33007832) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID33007832
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1
InChIInChI=1S/C25H29N5O3S/c1-27(2)34(32,33)30-17-15-28(16-18-30)24(31)14-13-23-20-29(19-21-9-5-3-6-10-21)26-25(23)22-11-7-4-8-12-22/h3-14,20H,15-19H2,1-2H3/b14-13+
InChIKeyKJHPIXLJJOZHFY-BUHFOSPRSA-N
XLogP2.56
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687244
(E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 17460729
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 56570904
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 43018223
2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 98715989
4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33006279
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide
CID 72688847
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 31801388
4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide
CID 60607220
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55466452
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979898
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 33007832) is 4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1.
What is the InChIKey of 4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is KJHPIXLJJOZHFY-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-27(2)34(32,33)30-17-15-28(16-18-30)24(31)14-13-23-20-29(19-21-9-5-3-6-10-21)26-25(23)22-11-7-4-8-12-22/h3-14,20H,15-19H2,1-2H3/b14-13+.
What are the key properties of 4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 479.61 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 33007832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).