N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide

C16H19N5O2 — CID 166416639

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cnc(OCC3CC3)cn2)N=N1
InChIInChI=1S/C16H19N5O2/c1-2-3-6-16(20-21-16)7-8-17-15(22)13-9-19-14(10-18-13)23-11-12-4-5-12/h1,9-10,12H,3-8,11H2,(H,17,22)
InChIKeyODJLOMBWRSFXGH-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.96
Rot. Bonds9

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide (PubChem CID 166416639) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide
PubChem CID166416639
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cnc(OCC3CC3)cn2)N=N1
InChIInChI=1S/C16H19N5O2/c1-2-3-6-16(20-21-16)7-8-17-15(22)13-9-19-14(10-18-13)23-11-12-4-5-12/h1,9-10,12H,3-8,11H2,(H,17,22)
InChIKeyODJLOMBWRSFXGH-UHFFFAOYSA-N
XLogP1.96
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide
CID 166416665
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 166419184
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide
CID 166416567
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-pyrrolidin-2-yl-1H-pyrazole-3-carboxamide
CID 166430165
5-(cyclopropylmethoxy)-N-[(1R,3S)-3-(dimethylcarbamoyl)cyclohexyl]pyrazine-2-carboxamide
CID 125142371
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide
CID 166416559
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
CID 166409963
N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 166416382
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide
CID 166429683
2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 166430099
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide
CID 166416909
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-fluoro-2-pyridinyl)propanamide
CID 167941512

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide (CID 166416639) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide is C#CCCC1(CCNC(=O)c2cnc(OCC3CC3)cn2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide?
The InChIKey is ODJLOMBWRSFXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-2-3-6-16(20-21-16)7-8-17-15(22)13-9-19-14(10-18-13)23-11-12-4-5-12/h1,9-10,12H,3-8,11H2,(H,17,22).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 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]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 166416639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).