1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C14H22N4O — CID 72849771

IUPAC1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESN[C@H]1CN(C(=O)CCCc2cn[nH]c2)C[C@@H]1C1CC1
InChIInChI=1S/C14H22N4O/c15-13-9-18(8-12(13)11-4-5-11)14(19)3-1-2-10-6-16-17-7-10/h6-7,11-13H,1-5,8-9,15H2,(H,16,17)/t12-,13+/m1/s1
InChIKeyZJUSVDWTEXJIEJ-OLZOCXBDSA-N
MW262.36 g/mol
LogP0.93
Rot. Bonds5

About 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 72849771) 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]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID72849771
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESN[C@H]1CN(C(=O)CCCc2cn[nH]c2)C[C@@H]1C1CC1
InChIInChI=1S/C14H22N4O/c15-13-9-18(8-12(13)11-4-5-11)14(19)3-1-2-10-6-16-17-7-10/h6-7,11-13H,1-5,8-9,15H2,(H,16,17)/t12-,13+/m1/s1
InChIKeyZJUSVDWTEXJIEJ-OLZOCXBDSA-N
XLogP0.93
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 72849771) is 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is N[C@H]1CN(C(=O)CCCc2cn[nH]c2)C[C@@H]1C1CC1.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is ZJUSVDWTEXJIEJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N4O/c15-13-9-18(8-12(13)11-4-5-11)14(19)3-1-2-10-6-16-17-7-10/h6-7,11-13H,1-5,8-9,15H2,(H,16,17)/t12-,13+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 262.36 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 72849771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).