N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide

C21H26N4O2 — CID 92614727

IUPACN-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1cc(=O)n(C)c2ccccc12)c1c(C)nn(CC)c1C
InChIInChI=1S/C21H26N4O2/c1-6-17(20-13(3)23-25(7-2)14(20)4)22-21(27)16-12-19(26)24(5)18-11-9-8-10-15(16)18/h8-12,17H,6-7H2,1-5H3,(H,22,27)/t17-/m0/s1
InChIKeyANOHRLSLURPPDA-KRWDZBQOSA-N
MW366.47 g/mol
LogP3.25
Rot. Bonds5

About N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide

N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide (PubChem CID 92614727) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide
PubChem CID92614727
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1cc(=O)n(C)c2ccccc12)c1c(C)nn(CC)c1C
InChIInChI=1S/C21H26N4O2/c1-6-17(20-13(3)23-25(7-2)14(20)4)22-21(27)16-12-19(26)24(5)18-11-9-8-10-15(16)18/h8-12,17H,6-7H2,1-5H3,(H,22,27)/t17-/m0/s1
InChIKeyANOHRLSLURPPDA-KRWDZBQOSA-N
XLogP3.25
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3H)granisetron
CID 3510
N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
Granisetron (JAN/USAN/INN)
CID 5284566
Adb-butinaca
CID 155907792
AB-Chminaca
CID 44206133
Granisetron
CID 86287410
AB-Pinaca
CID 71301472
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86567422
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602
Adb-fubinaca
CID 58124399
1-methyl-N-[(1R,3r,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1H-indazole-3-carboxamide
CID 14788250
Granisetron hydrochloride (JAN/USP)
CID 6918003

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide (CID 92614727) is N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide is CC[C@H](NC(=O)c1cc(=O)n(C)c2ccccc12)c1c(C)nn(CC)c1C.
What is the InChIKey of N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide?
The InChIKey is ANOHRLSLURPPDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-6-17(20-13(3)23-25(7-2)14(20)4)22-21(27)16-12-19(26)24(5)18-11-9-8-10-15(16)18/h8-12,17H,6-7H2,1-5H3,(H,22,27)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide?
N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide is sourced from PubChem (CID 92614727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).