N-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide

C21H21ClN4O2 — CID 167596989

IUPACN-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1ccc(-c2ccc(C(=O)Cc3cnn(C)c3)nc2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-4-21(28)26(3)19-8-6-15(10-17(19)22)16-5-7-18(23-12-16)20(27)9-14-11-24-25(2)13-14/h5-8,10-13H,4,9H2,1-3H3
InChIKeySKNVINXNZKQMIU-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.93
Rot. Bonds6

About N-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide

N-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide (PubChem CID 167596989) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide
PubChem CID167596989
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1ccc(-c2ccc(C(=O)Cc3cnn(C)c3)nc2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-4-21(28)26(3)19-8-6-15(10-17(19)22)16-5-7-18(23-12-16)20(27)9-14-11-24-25(2)13-14/h5-8,10-13H,4,9H2,1-3H3
InChIKeySKNVINXNZKQMIU-UHFFFAOYSA-N
XLogP3.93
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-4-[6-[2-(1,3-oxazol-2-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide
CID 167703189
N-[2-chloro-4-[6-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide
CID 167705958
N-[2-chloro-4-[5-[2-(1-methylpyrazol-3-yl)acetyl]-2-pyridinyl]phenyl]-N-methylpropanamide;N-[2-fluoro-4-[5-[2-(1-methylpyrazol-3-yl)acetyl]-2-pyridinyl]phenyl]-N-methylpropanamide;N-[2-fluoro-4-[6-[2-(1-methylpyrazol-3-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide;N-methyl-N-[2-methyl-4-[6-[2-(1-methylpyrazol-3-yl)acetyl]-3-pyridinyl]phenyl]propanamide
CID 167546210
N-[3-fluoro-4-[5-[2-(1-methylpyrazol-4-yl)acetyl]-2-pyridinyl]phenyl]-N-methylpropanamide
CID 167663805
2-[methyl-[2-(1-methylpyrazol-4-yl)acetyl]amino]propanoic acid
CID 119358246
N,N-di(butan-2-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 86795405
1-(6-methoxypyrimidin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 102950058
N-[3-chloro-4-[6-[3-(2-chloro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide
CID 167574705
N-[4-[6-[3-(2-amino-3-pyridinyl)propanoyl]-3-pyridinyl]-3-chlorophenyl]-N-methylpropanamide
CID 167574706
N-[2-fluoro-4-[5-[2-(5-methyl-1,2-oxazol-4-yl)acetyl]-2-pyridinyl]phenyl]-N-methylpropanamide;N-methyl-N-[2-methyl-4-[4-[2-(5-methyl-1,2-oxazol-4-yl)acetyl]phenyl]phenyl]propanamide;N-methyl-N-[2-methyl-4-[5-[2-(5-methyl-1,2-oxazol-4-yl)acetyl]-2-pyridinyl]phenyl]propanamide;N-methyl-N-[2-methyl-4-[6-[2-(5-methyl-1,2-oxazol-4-yl)acetyl]-3-pyridinyl]phenyl]propanamide
CID 167616106
1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007783
N-methyl-N-[3-methyl-4-[6-[2-(1,3-oxazol-2-yl)acetyl]-3-pyridinyl]phenyl]propanamide
CID 167659057

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide?
The IUPAC name of N-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide (CID 167596989) is N-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide.
What is the SMILES notation for N-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide?
The canonical SMILES for N-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide is CCC(=O)N(C)c1ccc(-c2ccc(C(=O)Cc3cnn(C)c3)nc2)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide?
The InChIKey is SKNVINXNZKQMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-4-21(28)26(3)19-8-6-15(10-17(19)22)16-5-7-18(23-12-16)20(27)9-14-11-24-25(2)13-14/h5-8,10-13H,4,9H2,1-3H3.
What are the key properties of N-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide?
N-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide has a molecular weight of 396.88 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide is sourced from PubChem (CID 167596989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).