5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

C18H17N5O3 — CID 167763759

IUPAC5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cn[nH]c2-c2ccc3c(c2)OCO3)N=N1
InChIInChI=1S/C18H17N5O3/c1-2-3-6-18(22-23-18)7-8-19-17(24)13-10-20-21-16(13)12-4-5-14-15(9-12)26-11-25-14/h1,4-5,9-10H,3,6-8,11H2,(H,19,24)(H,20,21)
InChIKeyZGZKADICAZJXBK-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.50
Rot. Bonds7

About 5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 167763759) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
PubChem CID167763759
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cn[nH]c2-c2ccc3c(c2)OCO3)N=N1
InChIInChI=1S/C18H17N5O3/c1-2-3-6-18(22-23-18)7-8-19-17(24)13-10-20-21-16(13)12-4-5-14-15(9-12)26-11-25-14/h1,4-5,9-10H,3,6-8,11H2,(H,19,24)(H,20,21)
InChIKeyZGZKADICAZJXBK-UHFFFAOYSA-N
XLogP2.50
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.50
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

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
CID 24633339
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
CID 17438402
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 167794730
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(tetrazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 126800265
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-1H-pyrazole-4-carboxamide
CID 24595734
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 26022060
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 41430533
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide
CID 24640740
N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
CID 103708735
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 51645764
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 51645765

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide (CID 167763759) is 5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide is C#CCCC1(CCNC(=O)c2cn[nH]c2-c2ccc3c(c2)OCO3)N=N1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is ZGZKADICAZJXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-2-3-6-18(22-23-18)7-8-19-17(24)13-10-20-21-16(13)12-4-5-14-15(9-12)26-11-25-14/h1,4-5,9-10H,3,6-8,11H2,(H,19,24)(H,20,21).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 167763759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).