1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide

C21H27ClN4O2 — CID 51134400

IUPAC1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCC2CCN(c3cc(Cl)ccc3C)C2)ccc1=O
InChIInChI=1S/C21H27ClN4O2/c1-3-4-10-26-20(27)8-7-18(24-26)21(28)23-13-16-9-11-25(14-16)19-12-17(22)6-5-15(19)2/h5-8,12,16H,3-4,9-11,13-14H2,1-2H3,(H,23,28)
InChIKeyLYUQCKZQOASDDG-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.26
Rot. Bonds7

About 1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide

1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide (PubChem CID 51134400) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide
PubChem CID51134400
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCC2CCN(c3cc(Cl)ccc3C)C2)ccc1=O
InChIInChI=1S/C21H27ClN4O2/c1-3-4-10-26-20(27)8-7-18(24-26)21(28)23-13-16-9-11-25(14-16)19-12-17(22)6-5-15(19)2/h5-8,12,16H,3-4,9-11,13-14H2,1-2H3,(H,23,28)
InChIKeyLYUQCKZQOASDDG-UHFFFAOYSA-N
XLogP3.26
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-propylpyridazine-3-carboxamide
CID 43065015
N-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 124606069
1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
CID 125129833
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119873025
(2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide
CID 120635256
4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000033
2-[[[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364710
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 86881839
6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethylpyridazin-3-one
CID 121066902
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110927871
1-butyl-N-cycloheptyl-6-oxopyridazine-3-carboxamide
CID 42161985

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide (CID 51134400) is 1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide is CCCCn1nc(C(=O)NCC2CCN(c3cc(Cl)ccc3C)C2)ccc1=O.
What is the InChIKey of 1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is LYUQCKZQOASDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-3-4-10-26-20(27)8-7-18(24-26)21(28)23-13-16-9-11-25(14-16)19-12-17(22)6-5-15(19)2/h5-8,12,16H,3-4,9-11,13-14H2,1-2H3,(H,23,28).
What are the key properties of 1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide?
1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 51134400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).