1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

C14H22N4O — CID 72879690

IUPAC1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1C[C@H](C2CC2)[C@@H](N)C1
InChIInChI=1S/C14H22N4O/c1-17-11(6-7-16-17)4-5-14(19)18-8-12(10-2-3-10)13(15)9-18/h6-7,10,12-13H,2-5,8-9,15H2,1H3/t12-,13+/m1/s1
InChIKeyHUPGULSHQCUMQQ-OLZOCXBDSA-N
MW262.36 g/mol
LogP0.55
Rot. Bonds4

About 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 72879690) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID72879690
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1C[C@H](C2CC2)[C@@H](N)C1
InChIInChI=1S/C14H22N4O/c1-17-11(6-7-16-17)4-5-14(19)18-8-12(10-2-3-10)13(15)9-18/h6-7,10,12-13H,2-5,8-9,15H2,1H3/t12-,13+/m1/s1
InChIKeyHUPGULSHQCUMQQ-OLZOCXBDSA-N
XLogP0.55
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.55
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]-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (CID 72879690) is 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1CCC(=O)N1C[C@H](C2CC2)[C@@H](N)C1.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is HUPGULSHQCUMQQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N4O/c1-17-11(6-7-16-17)4-5-14(19)18-8-12(10-2-3-10)13(15)9-18/h6-7,10,12-13H,2-5,8-9,15H2,1H3/t12-,13+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 262.36 g/mol, XLogP of 0.55, 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-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 72879690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).