1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone

C12H17ClN4O — CID 72878214

IUPAC1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone
SMILESN[C@H]1CN(C(=O)Cn2cc(Cl)cn2)C[C@@H]1C1CC1
InChIInChI=1S/C12H17ClN4O/c13-9-3-15-17(4-9)7-12(18)16-5-10(8-1-2-8)11(14)6-16/h3-4,8,10-11H,1-2,5-7,14H2/t10-,11+/m1/s1
InChIKeyVNMQXUUZAKALKK-MNOVXSKESA-N
MW268.75 g/mol
LogP0.73
Rot. Bonds3

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

1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone (PubChem CID 72878214) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone
PubChem CID72878214
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone
SMILESN[C@H]1CN(C(=O)Cn2cc(Cl)cn2)C[C@@H]1C1CC1
InChIInChI=1S/C12H17ClN4O/c13-9-3-15-17(4-9)7-12(18)16-5-10(8-1-2-8)11(14)6-16/h3-4,8,10-11H,1-2,5-7,14H2/t10-,11+/m1/s1
InChIKeyVNMQXUUZAKALKK-MNOVXSKESA-N
XLogP0.73
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-amino-N-[2-(4-chloropyrazol-1-yl)ethyl]cyclopentane-1-carboxamide
CID 56901063
1-(2-amino-2-oxoethyl)-N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-piperidinecarboxamide
CID 70760807
1-(2-{[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide
CID 72893561
N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(cyclopropylcarbonyl)-4-piperidinecarboxamide
CID 72899748
2-[(4-chloro-1H-pyrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decane
CID 56746250
(3R*,4S*)-4-cyclopropyl-1-(1H-pyrazol-1-ylacetyl)-3-pyrrolidinamine
CID 72868813
(3R*,4S*)-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-4-propyl-3-pyrrolidinamine
CID 72875527
N-[(3R,4S)-4-cyclopropyl-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-4,4,4-trifluorobutanamide;hydrochloride
CID 154897348
(4S)-4-amino-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-N-isopropyl-L-prolinamide
CID 56708481
N~1~-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-N~3~-methyl-N~3~-(1-methylpyrrolidin-3-yl)-beta-alaninamide
CID 118782708
2-Amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 66898274
2-Amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 66898275

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone (CID 72878214) is 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone is N[C@H]1CN(C(=O)Cn2cc(Cl)cn2)C[C@@H]1C1CC1.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone?
The InChIKey is VNMQXUUZAKALKK-MNOVXSKESA-N. The full InChI is InChI=1S/C12H17ClN4O/c13-9-3-15-17(4-9)7-12(18)16-5-10(8-1-2-8)11(14)6-16/h3-4,8,10-11H,1-2,5-7,14H2/t10-,11+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone?
1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone has a molecular weight of 268.75 g/mol, XLogP of 0.73, 3 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-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone is sourced from PubChem (CID 72878214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).