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

C17H24N6O2 — CID 167901933

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide
SMILESC#CCCC1(CCNC(=O)c2nn(C)cc2CN2CCC(O)C2)N=N1
InChIInChI=1S/C17H24N6O2/c1-3-4-6-17(20-21-17)7-8-18-16(25)15-13(10-22(2)19-15)11-23-9-5-14(24)12-23/h1,10,14,24H,4-9,11-12H2,2H3,(H,18,25)
InChIKeySDBYEPLATNGQNY-UHFFFAOYSA-N
MW344.42 g/mol
LogP0.68
Rot. Bonds8

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

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide (PubChem CID 167901933) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide
PubChem CID167901933
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide
SMILESC#CCCC1(CCNC(=O)c2nn(C)cc2CN2CCC(O)C2)N=N1
InChIInChI=1S/C17H24N6O2/c1-3-4-6-17(20-21-17)7-8-18-16(25)15-13(10-22(2)19-15)11-23-9-5-14(24)12-23/h1,10,14,24H,4-9,11-12H2,2H3,(H,18,25)
InChIKeySDBYEPLATNGQNY-UHFFFAOYSA-N
XLogP0.68
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.68
H-Bond Donors ≤ 52
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]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide (CID 167901933) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide is C#CCCC1(CCNC(=O)c2nn(C)cc2CN2CCC(O)C2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is SDBYEPLATNGQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-3-4-6-17(20-21-17)7-8-18-16(25)15-13(10-22(2)19-15)11-23-9-5-14(24)12-23/h1,10,14,24H,4-9,11-12H2,2H3,(H,18,25).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 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]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 167901933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).