N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide

C16H15F3N6O — CID 167807057

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cc(C(F)(F)F)nc3c(C)cnn23)N=N1
InChIInChI=1S/C16H15F3N6O/c1-3-4-5-15(23-24-15)6-7-20-14(26)11-8-12(16(17,18)19)22-13-10(2)9-21-25(11)13/h1,8-9H,4-7H2,2H3,(H,20,26)
InChIKeyYJADZJSAIAVYGW-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.75
Rot. Bonds6

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 167807057) has the molecular formula C16H15F3N6O and a molecular weight of 364.33 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID167807057
Molecular FormulaC16H15F3N6O
Molecular Weight364.33 g/mol
Exact Mass364.13
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cc(C(F)(F)F)nc3c(C)cnn23)N=N1
InChIInChI=1S/C16H15F3N6O/c1-3-4-5-15(23-24-15)6-7-20-14(26)11-8-12(16(17,18)19)22-13-10(2)9-21-25(11)13/h1,8-9H,4-7H2,2H3,(H,20,26)
InChIKeyYJADZJSAIAVYGW-UHFFFAOYSA-N
XLogP2.75
TPSA84.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 167807057) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide is C#CCCC1(CCNC(=O)c2cc(C(F)(F)F)nc3c(C)cnn23)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is YJADZJSAIAVYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O/c1-3-4-5-15(23-24-15)6-7-20-14(26)11-8-12(16(17,18)19)22-13-10(2)9-21-25(11)13/h1,8-9H,4-7H2,2H3,(H,20,26).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 364.33 g/mol, XLogP of 2.75, 6 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]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 167807057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).