3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide

C17H21N7O — CID 166429936

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2c(C)nn(C)c2-n2cc(C)cn2)N=N1
InChIInChI=1S/C17H21N7O/c1-5-6-8-17(21-22-17)9-7-14(25)19-15-13(3)20-23(4)16(15)24-11-12(2)10-18-24/h1,10-11H,6-9H2,2-4H3,(H,19,25)
InChIKeyYPBBSORMXLZIRN-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.52
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide (PubChem CID 166429936) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide
PubChem CID166429936
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2c(C)nn(C)c2-n2cc(C)cn2)N=N1
InChIInChI=1S/C17H21N7O/c1-5-6-8-17(21-22-17)9-7-14(25)19-15-13(3)20-23(4)16(15)24-11-12(2)10-18-24/h1,10-11H,6-9H2,2-4H3,(H,19,25)
InChIKeyYPBBSORMXLZIRN-UHFFFAOYSA-N
XLogP2.52
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide
CID 167981546
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide
CID 167901543
3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 166417420
N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide
CID 166417624
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-ethyl-1-methyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 166418211
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid
CID 154772238
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide
CID 166418026
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 154771793
1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid
CID 154772233
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 166417934

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide (CID 166429936) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide is C#CCCC1(CCC(=O)Nc2c(C)nn(C)c2-n2cc(C)cn2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide?
The InChIKey is YPBBSORMXLZIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-5-6-8-17(21-22-17)9-7-14(25)19-15-13(3)20-23(4)16(15)24-11-12(2)10-18-24/h1,10-11H,6-9H2,2-4H3,(H,19,25).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide has a molecular weight of 339.40 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 166429936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).