1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

C13H22N4O — CID 72875527

IUPAC1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCCC[C@H]1CN(C(=O)Cn2cc(C)cn2)C[C@@H]1N
InChIInChI=1S/C13H22N4O/c1-3-4-11-7-16(8-12(11)14)13(18)9-17-6-10(2)5-15-17/h5-6,11-12H,3-4,7-9,14H2,1-2H3/t11-,12-/m0/s1
InChIKeyPOQRRLUCPFGMOM-RYUDHWBXSA-N
MW250.35 g/mol
LogP0.78
Rot. Bonds4

About 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 72875527) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID72875527
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCCC[C@H]1CN(C(=O)Cn2cc(C)cn2)C[C@@H]1N
InChIInChI=1S/C13H22N4O/c1-3-4-11-7-16(8-12(11)14)13(18)9-17-6-10(2)5-15-17/h5-6,11-12H,3-4,7-9,14H2,1-2H3/t11-,12-/m0/s1
InChIKeyPOQRRLUCPFGMOM-RYUDHWBXSA-N
XLogP0.78
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one
CID 122164143
N-[(1-ethylpyrazol-4-yl)methyl]cyclopentanecarboxamide
CID 39854803
N-(1-ethylpiperidin-4-yl)-2-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 53608327
N-(cyclopropylmethyl)-N-methyl-2-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 53613462
(1-Methylpyrrolidin-2-yl)-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 53613893
N-(1-ethylpiperidin-4-yl)-2-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 53623783
2-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-N-(oxan-4-yl)acetamide
CID 53626853
N-(2-cyanoethyl)-N-methyl-2-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 53627184
2-[Cyclopropyl(methyl)amino]-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 56780194
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 56780518
N-(2-methylpropyl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]acetamide
CID 56780732
N-(cyclopropylmethyl)-2-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-propylacetamide
CID 56825328

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 72875527) is 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is CCC[C@H]1CN(C(=O)Cn2cc(C)cn2)C[C@@H]1N.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is POQRRLUCPFGMOM-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22N4O/c1-3-4-11-7-16(8-12(11)14)13(18)9-17-6-10(2)5-15-17/h5-6,11-12H,3-4,7-9,14H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 250.35 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 72875527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).