(2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

C18H22FN3O — CID 95287664

IUPAC(2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1[C@H](C)C(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O/c1-10(17-11(2)21-22(4)12(17)3)18(23)20-16-9-15(16)13-5-7-14(19)8-6-13/h5-8,10,15-16H,9H2,1-4H3,(H,20,23)/t10-,15+,16-/m0/s1
InChIKeyFTXGCIFCKDVHFT-JQAFLVLXSA-N
MW315.39 g/mol
LogP2.95
Rot. Bonds4

About (2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 95287664) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is (2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID95287664
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name(2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1[C@H](C)C(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O/c1-10(17-11(2)21-22(4)12(17)3)18(23)20-16-9-15(16)13-5-7-14(19)8-6-13/h5-8,10,15-16H,9H2,1-4H3,(H,20,23)/t10-,15+,16-/m0/s1
InChIKeyFTXGCIFCKDVHFT-JQAFLVLXSA-N
XLogP2.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 95287664) is (2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1[C@H](C)C(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is FTXGCIFCKDVHFT-JQAFLVLXSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-10(17-11(2)21-22(4)12(17)3)18(23)20-16-9-15(16)13-5-7-14(19)8-6-13/h5-8,10,15-16H,9H2,1-4H3,(H,20,23)/t10-,15+,16-/m0/s1.
What are the key properties of (2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 315.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 95287664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).