1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide

C19H21N5O — CID 167828326

IUPAC1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cn(Cc3ccccc3)nc2C)N=N1
InChIInChI=1S/C19H21N5O/c1-3-4-10-19(22-23-19)11-12-20-18(25)17-14-24(21-15(17)2)13-16-8-6-5-7-9-16/h1,5-9,14H,4,10-13H2,2H3,(H,20,25)
InChIKeyWPSGSCBUHUAVPS-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.94
Rot. Bonds8

About 1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide

1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide (PubChem CID 167828326) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide
PubChem CID167828326
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cn(Cc3ccccc3)nc2C)N=N1
InChIInChI=1S/C19H21N5O/c1-3-4-10-19(22-23-19)11-12-20-18(25)17-14-24(21-15(17)2)13-16-8-6-5-7-9-16/h1,5-9,14H,4,10-13H2,2H3,(H,20,25)
InChIKeyWPSGSCBUHUAVPS-UHFFFAOYSA-N
XLogP2.94
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-phenylethyl)pyrazole-3-carboxamide
CID 166416703
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
CID 166409963
2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 146153070
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 167847486
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]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
CID 166416650
1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide
CID 111744567
N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 99815533
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide
CID 166410065
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide
CID 167842755
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 166409968
N-(1-benzyl-4-chloropyrazol-3-yl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474346

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide (CID 167828326) is 1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide is C#CCCC1(CCNC(=O)c2cn(Cc3ccccc3)nc2C)N=N1.
What is the InChIKey of 1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is WPSGSCBUHUAVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-3-4-10-19(22-23-19)11-12-20-18(25)17-14-24(21-15(17)2)13-16-8-6-5-7-9-16/h1,5-9,14H,4,10-13H2,2H3,(H,20,25).
What are the key properties of 1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide?
1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 167828326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).