N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide

C21H26ClN5O2 — CID 30458912

IUPACN-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C21H26ClN5O2/c1-16-18(21(22)25(2)24-16)8-9-20(29)27-12-10-26(11-13-27)15-19(28)23-14-17-6-4-3-5-7-17/h3-9H,10-15H2,1-2H3,(H,23,28)/b9-8+
InChIKeyRNGIIINRIXCZSQ-CMDGGOBGSA-N
MW415.93 g/mol
LogP1.86
Rot. Bonds6

About N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide

N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide (PubChem CID 30458912) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
PubChem CID30458912
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC NameN-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C21H26ClN5O2/c1-16-18(21(22)25(2)24-16)8-9-20(29)27-12-10-26(11-13-27)15-19(28)23-14-17-6-4-3-5-7-17/h3-9H,10-15H2,1-2H3,(H,23,28)/b9-8+
InChIKeyRNGIIINRIXCZSQ-CMDGGOBGSA-N
XLogP1.86
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 26083393
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 30128911
N-benzyl-2-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-1-yl]acetamide
CID 86992640
N-benzyl-2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 34436231
2-[4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-methylacetamide
CID 78801342
1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid
CID 124697170
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769458
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide
CID 31349046
2-[4-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451790
N-benzyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 30457276
2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55427316
(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 55461453

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide (CID 30458912) is N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide?
The InChIKey is RNGIIINRIXCZSQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-16-18(21(22)25(2)24-16)8-9-20(29)27-12-10-26(11-13-27)15-19(28)23-14-17-6-4-3-5-7-17/h3-9H,10-15H2,1-2H3,(H,23,28)/b9-8+.
What are the key properties of N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide?
N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide has a molecular weight of 415.93 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 30458912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).