N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide

C16H25ClN4O — CID 95230004

IUPACN-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC[C@@H]1CCN(Cc2c(C)nn(C)c2Cl)C1
InChIInChI=1S/C16H25ClN4O/c1-11(2)7-15(22)18-8-13-5-6-21(9-13)10-14-12(3)19-20(4)16(14)17/h7,13H,5-6,8-10H2,1-4H3,(H,18,22)/t13-/m0/s1
InChIKeyWSQRONDAFQDINW-ZDUSSCGKSA-N
MW324.86 g/mol
LogP2.29
Rot. Bonds5

About N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide

N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide (PubChem CID 95230004) has the molecular formula C16H25ClN4O and a molecular weight of 324.86 g/mol. Its IUPAC name is N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide
PubChem CID95230004
Molecular FormulaC16H25ClN4O
Molecular Weight324.86 g/mol
Exact Mass324.17
IUPAC NameN-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC[C@@H]1CCN(Cc2c(C)nn(C)c2Cl)C1
InChIInChI=1S/C16H25ClN4O/c1-11(2)7-15(22)18-8-13-5-6-21(9-13)10-14-12(3)19-20(4)16(14)17/h7,13H,5-6,8-10H2,1-4H3,(H,18,22)/t13-/m0/s1
InChIKeyWSQRONDAFQDINW-ZDUSSCGKSA-N
XLogP2.29
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[(3-ethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
CID 115688533
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CID 61224422
N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide
CID 95194215
N-[[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]cyclobutanecarboxamide
CID 56752519
3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide
CID 95388387
2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]ethanol
CID 62356478
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 54920320
4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine
CID 114682232
N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide
CID 56760689
3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 25379410
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpiperidine
CID 55157463
[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114961330

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide?
The IUPAC name of N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide (CID 95230004) is N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NC[C@@H]1CCN(Cc2c(C)nn(C)c2Cl)C1.
What is the InChIKey of N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide?
The InChIKey is WSQRONDAFQDINW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25ClN4O/c1-11(2)7-15(22)18-8-13-5-6-21(9-13)10-14-12(3)19-20(4)16(14)17/h7,13H,5-6,8-10H2,1-4H3,(H,18,22)/t13-/m0/s1.
What are the key properties of N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide?
N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide has a molecular weight of 324.86 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide is sourced from PubChem (CID 95230004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).