N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide

C18H23N7O — CID 166430013

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide
SMILESC#CCCC1(CCNC(=O)c2c(C)nn(C)c2-n2ccnc2CC)N=N1
InChIInChI=1S/C18H23N7O/c1-5-7-8-18(22-23-18)9-10-20-16(26)15-13(3)21-24(4)17(15)25-12-11-19-14(25)6-2/h1,11-12H,6-10H2,2-4H3,(H,20,26)
InChIKeyOIGYOZSDWZYGGL-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.17
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 166430013) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide
PubChem CID166430013
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide
SMILESC#CCCC1(CCNC(=O)c2c(C)nn(C)c2-n2ccnc2CC)N=N1
InChIInChI=1S/C18H23N7O/c1-5-7-8-18(22-23-18)9-10-20-16(26)15-13(3)21-24(4)17(15)25-12-11-19-14(25)6-2/h1,11-12H,6-10H2,2-4H3,(H,20,26)
InChIKeyOIGYOZSDWZYGGL-UHFFFAOYSA-N
XLogP2.17
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide (CID 166430013) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide is C#CCCC1(CCNC(=O)c2c(C)nn(C)c2-n2ccnc2CC)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is OIGYOZSDWZYGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-5-7-8-18(22-23-18)9-10-20-16(26)15-13(3)21-24(4)17(15)25-12-11-19-14(25)6-2/h1,11-12H,6-10H2,2-4H3,(H,20,26).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 353.43 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 166430013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).