3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide

C16H18F3N5O — CID 154870378

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2Cc3[nH]ncc3C(C(F)(F)F)C2)N=N1
InChIInChI=1S/C16H18F3N5O/c1-2-3-5-15(23-24-15)6-4-14(25)21-10-7-12(16(17,18)19)11-9-20-22-13(11)8-10/h1,9-10,12H,3-8H2,(H,20,22)(H,21,25)
InChIKeyRQPKFBJCXRMDHS-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.84
Rot. Bonds6

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide (PubChem CID 154870378) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide
PubChem CID154870378
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2Cc3[nH]ncc3C(C(F)(F)F)C2)N=N1
InChIInChI=1S/C16H18F3N5O/c1-2-3-5-15(23-24-15)6-4-14(25)21-10-7-12(16(17,18)19)11-9-20-22-13(11)8-10/h1,9-10,12H,3-8H2,(H,20,22)(H,21,25)
InChIKeyRQPKFBJCXRMDHS-UHFFFAOYSA-N
XLogP2.84
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 136589159
3-methyl-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 166280008
(1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
CID 136589158
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanamide
CID 166428977
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrazin-2-yloxycyclohexyl)propanamide
CID 166418105
1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea
CID 167767022
4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid
CID 166430212
tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate
CID 166423374
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide
CID 166417896
3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide
CID 146152908
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide
CID 167985492
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide
CID 166418043

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide (CID 154870378) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide is C#CCCC1(CCC(=O)NC2Cc3[nH]ncc3C(C(F)(F)F)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide?
The InChIKey is RQPKFBJCXRMDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-2-3-5-15(23-24-15)6-4-14(25)21-10-7-12(16(17,18)19)11-9-20-22-13(11)8-10/h1,9-10,12H,3-8H2,(H,20,22)(H,21,25).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide has a molecular weight of 353.35 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide is sourced from PubChem (CID 154870378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).