(2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide

C17H24F3N7O — CID 174117926

IUPAC(2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide
SMILESNN=C(/C=N/CC(F)(F)F)Cn1cc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)cn1
InChIInChI=1S/C17H24F3N7O/c18-17(19,20)9-23-5-13(26-22)8-27-7-12(6-24-27)25-16(28)15(21)14(10-1-2-10)11-3-4-11/h5-7,10-11,14-15H,1-4,8-9,21-22H2,(H,25,28)/b23-5+,26-13?/t15-/m0/s1
InChIKeyKKPAEPPJEQIOJL-PIHSJAAKSA-N
MW399.42 g/mol
LogP1.53
Rot. Bonds9

About (2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide

(2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide (PubChem CID 174117926) has the molecular formula C17H24F3N7O and a molecular weight of 399.42 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide
PubChem CID174117926
Molecular FormulaC17H24F3N7O
Molecular Weight399.42 g/mol
Exact Mass399.20
IUPAC Name(2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide
SMILESNN=C(/C=N/CC(F)(F)F)Cn1cc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)cn1
InChIInChI=1S/C17H24F3N7O/c18-17(19,20)9-23-5-13(26-22)8-27-7-12(6-24-27)25-16(28)15(21)14(10-1-2-10)11-3-4-11/h5-7,10-11,14-15H,1-4,8-9,21-22H2,(H,25,28)/b23-5+,26-13?/t15-/m0/s1
InChIKeyKKPAEPPJEQIOJL-PIHSJAAKSA-N
XLogP1.53
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide?
The IUPAC name of (2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide (CID 174117926) is (2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide is NN=C(/C=N/CC(F)(F)F)Cn1cc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)cn1.
What is the InChIKey of (2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide?
The InChIKey is KKPAEPPJEQIOJL-PIHSJAAKSA-N. The full InChI is InChI=1S/C17H24F3N7O/c18-17(19,20)9-23-5-13(26-22)8-27-7-12(6-24-27)25-16(28)15(21)14(10-1-2-10)11-3-4-11/h5-7,10-11,14-15H,1-4,8-9,21-22H2,(H,25,28)/b23-5+,26-13?/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide?
(2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide has a molecular weight of 399.42 g/mol, XLogP of 1.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dicyclopropyl-N-[1-[2-hydrazinylidene-3-(2,2,2-trifluoroethylimino)propyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 174117926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).