[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone

C13H21ClN4O — CID 124611868

IUPAC[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)c1nn(C)c(Cl)c1C(=O)N1CC[C@H](CN)C1
InChIInChI=1S/C13H21ClN4O/c1-8(2)11-10(12(14)17(3)16-11)13(19)18-5-4-9(6-15)7-18/h8-9H,4-7,15H2,1-3H3/t9-/m1/s1
InChIKeyIEQFQLDVHALIPQ-SECBINFHSA-N
MW284.79 g/mol
LogP1.62
Rot. Bonds3

About [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone

[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone (PubChem CID 124611868) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone
PubChem CID124611868
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)c1nn(C)c(Cl)c1C(=O)N1CC[C@H](CN)C1
InChIInChI=1S/C13H21ClN4O/c1-8(2)11-10(12(14)17(3)16-11)13(19)18-5-4-9(6-15)7-18/h8-9H,4-7,15H2,1-3H3/t9-/m1/s1
InChIKeyIEQFQLDVHALIPQ-SECBINFHSA-N
XLogP1.62
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119483631
2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 131134494
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 119485616
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone;hydrochloride
CID 119487002
(3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124697274
[3-(aminomethyl)pyrrolidin-1-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 62063026
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81323048
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone
CID 124611154
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(7-chloroquinolin-2-yl)methanone
CID 124611498
[3-(aminomethyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922233
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 55030511

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone (CID 124611868) is [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone is CC(C)c1nn(C)c(Cl)c1C(=O)N1CC[C@H](CN)C1.
What is the InChIKey of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone?
The InChIKey is IEQFQLDVHALIPQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-8(2)11-10(12(14)17(3)16-11)13(19)18-5-4-9(6-15)7-18/h8-9H,4-7,15H2,1-3H3/t9-/m1/s1.
What are the key properties of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone?
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone has a molecular weight of 284.79 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 124611868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).