1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone

C14H21ClN4O — CID 72901712

IUPAC1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2C[C@H](C3CC3)[C@@H](N)C2)c(C)c1Cl
InChIInChI=1S/C14H21ClN4O/c1-8-14(15)9(2)19(17-8)7-13(20)18-5-11(10-3-4-10)12(16)6-18/h10-12H,3-7,16H2,1-2H3/t11-,12+/m1/s1
InChIKeyRKYWQNROMCWCKB-NEPJUHHUSA-N
MW296.80 g/mol
LogP1.35
Rot. Bonds3

About 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone

1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 72901712) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID72901712
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2C[C@H](C3CC3)[C@@H](N)C2)c(C)c1Cl
InChIInChI=1S/C14H21ClN4O/c1-8-14(15)9(2)19(17-8)7-13(20)18-5-11(10-3-4-10)12(16)6-18/h10-12H,3-7,16H2,1-2H3/t11-,12+/m1/s1
InChIKeyRKYWQNROMCWCKB-NEPJUHHUSA-N
XLogP1.35
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone (CID 72901712) is 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone is Cc1nn(CC(=O)N2C[C@H](C3CC3)[C@@H](N)C2)c(C)c1Cl.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is RKYWQNROMCWCKB-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-8-14(15)9(2)19(17-8)7-13(20)18-5-11(10-3-4-10)12(16)6-18/h10-12H,3-7,16H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 296.80 g/mol, XLogP of 1.35, 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-chloro-3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 72901712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).