1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C14H23N5O — CID 72880033

IUPAC1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCN(C)[C@H]1CN(C(=O)CCn2cncn2)C[C@@H]1C1CC1
InChIInChI=1S/C14H23N5O/c1-17(2)13-8-18(7-12(13)11-3-4-11)14(20)5-6-19-10-15-9-16-19/h9-13H,3-8H2,1-2H3/t12-,13+/m1/s1
InChIKeyMRZOZSFSYJFXQF-OLZOCXBDSA-N
MW277.37 g/mol
LogP0.47
Rot. Bonds5

About 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 72880033) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID72880033
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCN(C)[C@H]1CN(C(=O)CCn2cncn2)C[C@@H]1C1CC1
InChIInChI=1S/C14H23N5O/c1-17(2)13-8-18(7-12(13)11-3-4-11)14(20)5-6-19-10-15-9-16-19/h9-13H,3-8H2,1-2H3/t12-,13+/m1/s1
InChIKeyMRZOZSFSYJFXQF-OLZOCXBDSA-N
XLogP0.47
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 72880033) is 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is CN(C)[C@H]1CN(C(=O)CCn2cncn2)C[C@@H]1C1CC1.
What is the InChIKey of 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is MRZOZSFSYJFXQF-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H23N5O/c1-17(2)13-8-18(7-12(13)11-3-4-11)14(20)5-6-19-10-15-9-16-19/h9-13H,3-8H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 277.37 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 72880033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).