N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide

C19H22N6O — CID 166416708

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide
SMILESC#CCCC1(CCNC(=O)c2ccc(NCc3cnn(C)c3)cc2)N=N1
InChIInChI=1S/C19H22N6O/c1-3-4-9-19(23-24-19)10-11-20-18(26)16-5-7-17(8-6-16)21-12-15-13-22-25(2)14-15/h1,5-8,13-14,21H,4,9-12H2,2H3,(H,20,26)
InChIKeyNYLSMOITLKZRDO-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.73
Rot. Bonds9

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide (PubChem CID 166416708) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide
PubChem CID166416708
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide
SMILESC#CCCC1(CCNC(=O)c2ccc(NCc3cnn(C)c3)cc2)N=N1
InChIInChI=1S/C19H22N6O/c1-3-4-9-19(23-24-19)10-11-20-18(26)16-5-7-17(8-6-16)21-12-15-13-22-25(2)14-15/h1,5-8,13-14,21H,4,9-12H2,2H3,(H,20,26)
InChIKeyNYLSMOITLKZRDO-UHFFFAOYSA-N
XLogP2.73
TPSA83.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 167871747
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide
CID 166409923
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 166409920
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide
CID 166410066
4-cyano-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61343888
N-[(1-methylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 35523459
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
CID 166409944
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide
CID 166416888
4-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375355
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide
CID 167828326

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide (CID 166416708) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide is C#CCCC1(CCNC(=O)c2ccc(NCc3cnn(C)c3)cc2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide?
The InChIKey is NYLSMOITLKZRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-3-4-9-19(23-24-19)10-11-20-18(26)16-5-7-17(8-6-16)21-12-15-13-22-25(2)14-15/h1,5-8,13-14,21H,4,9-12H2,2H3,(H,20,26).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide has a molecular weight of 350.43 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide is sourced from PubChem (CID 166416708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).