5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide

C20H22N6O3 — CID 167808643

IUPAC5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
SMILESC#CCCC1(CCC(=O)Nc2[nH]ncc2C(=O)NCc2ccc(OC)cc2)N=N1
InChIInChI=1S/C20H22N6O3/c1-3-4-10-20(25-26-20)11-9-17(27)23-18-16(13-22-24-18)19(28)21-12-14-5-7-15(29-2)8-6-14/h1,5-8,13H,4,9-12H2,2H3,(H,21,28)(H2,22,23,24,27)
InChIKeyWHFIOHMMHVNKIY-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.64
Rot. Bonds10

About 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide

5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide (PubChem CID 167808643) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
PubChem CID167808643
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
SMILESC#CCCC1(CCC(=O)Nc2[nH]ncc2C(=O)NCc2ccc(OC)cc2)N=N1
InChIInChI=1S/C20H22N6O3/c1-3-4-10-20(25-26-20)11-9-17(27)23-18-16(13-22-24-18)19(28)21-12-14-5-7-15(29-2)8-6-14/h1,5-8,13H,4,9-12H2,2H3,(H,21,28)(H2,22,23,24,27)
InChIKeyWHFIOHMMHVNKIY-UHFFFAOYSA-N
XLogP2.64
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid
CID 166430433
5-(1,4-dioxane-2-carbonylamino)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 154748867
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide
CID 166423134
5-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824377
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide
CID 166418289
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide
CID 166417896
N-[(4-ethylphenyl)methyl]-5-[(4-methoxyphenyl)sulfamoyl]-1H-pyrazole-4-carboxamide
CID 53115660
N-[(4-methoxyphenyl)methyl]-1H-indazole-6-carboxamide
CID 46341632
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide
CID 166416704
2-acetamido-N-[(4-methoxyphenyl)methyl]benzamide
CID 3350357
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 154773438

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide (CID 167808643) is 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide is C#CCCC1(CCC(=O)Nc2[nH]ncc2C(=O)NCc2ccc(OC)cc2)N=N1.
What is the InChIKey of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is WHFIOHMMHVNKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-3-4-10-20(25-26-20)11-9-17(27)23-18-16(13-22-24-18)19(28)21-12-14-5-7-15(29-2)8-6-14/h1,5-8,13H,4,9-12H2,2H3,(H,21,28)(H2,22,23,24,27).
What are the key properties of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide?
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 167808643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).