N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H16F3N5O2 — CID 162646044

IUPACN-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C17H16F3N5O2/c1-25-13(10-14(24-25)17(18,19)20)16(27)23-12(15(26)22-8-7-21)9-11-5-3-2-4-6-11/h2-6,10,12H,8-9H2,1H3,(H,22,26)(H,23,27)/t12-/m0/s1
InChIKeyYKPKPKHKNVWVBV-LBPRGKRZSA-N
MW379.34 g/mol
LogP1.42
Rot. Bonds6

About N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 162646044) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID162646044
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC NameN-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C17H16F3N5O2/c1-25-13(10-14(24-25)17(18,19)20)16(27)23-12(15(26)22-8-7-21)9-11-5-3-2-4-6-11/h2-6,10,12H,8-9H2,1H3,(H,22,26)(H,23,27)/t12-/m0/s1
InChIKeyYKPKPKHKNVWVBV-LBPRGKRZSA-N
XLogP1.42
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
Adb-butinaca
CID 155907792
AB-Chminaca
CID 44206133
AB-Pinaca
CID 71301472
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86567422
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602
Adb-fubinaca
CID 58124399
App-butinaca
CID 154735174
N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86280478
Adb-chminaca
CID 68894304
5-Fluoro-AB-PINACA
CID 91936927
N-(1-(Aminocarbonyl)-2-methylpropyl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide
CID 70969900

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 162646044) is N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is YKPKPKHKNVWVBV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c1-25-13(10-14(24-25)17(18,19)20)16(27)23-12(15(26)22-8-7-21)9-11-5-3-2-4-6-11/h2-6,10,12H,8-9H2,1H3,(H,22,26)(H,23,27)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 379.34 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 162646044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).