N-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide

C21H22ClN5O2 — CID 55765954

IUPACN-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)NCCNC(=O)c1cccnc1
InChIInChI=1S/C21H22ClN5O2/c1-14-19(15(2)27(26-14)18-7-5-17(22)6-8-18)12-20(28)24-10-11-25-21(29)16-4-3-9-23-13-16/h3-9,13H,10-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyQUSIMBAWLHDHLA-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.63
Rot. Bonds7

About N-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 55765954) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID55765954
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC NameN-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)NCCNC(=O)c1cccnc1
InChIInChI=1S/C21H22ClN5O2/c1-14-19(15(2)27(26-14)18-7-5-17(22)6-8-18)12-20(28)24-10-11-25-21(29)16-4-3-9-23-13-16/h3-9,13H,10-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyQUSIMBAWLHDHLA-UHFFFAOYSA-N
XLogP2.63
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide
CID 55765985
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(methylamino)ethyl]acetamide
CID 119502495
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78884828
N-(3-aminopropyl)-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119407249
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 55823265
2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid
CID 119241593
N-[2-[(4-chlorobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 3975684
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9269421
N-[2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]-2-methylpropanamide
CID 47044914
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide
CID 55760355
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111445786
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55934209

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide (CID 55765954) is N-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is QUSIMBAWLHDHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-14-19(15(2)27(26-14)18-7-5-17(22)6-8-18)12-20(28)24-10-11-25-21(29)16-4-3-9-23-13-16/h3-9,13H,10-12H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 55765954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).