N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide

C17H12ClF2N5O3 — CID 71526507

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C17H12ClF2N5O3/c1-2-25-12(3-4-23-25)16(26)24-15-8-21-11(7-22-15)9-5-13-14(6-10(9)18)28-17(19,20)27-13/h3-8H,2H2,1H3,(H,22,24,26)
InChIKeyNIFQNCIKUNCJMR-UHFFFAOYSA-N
MW407.76 g/mol
LogP3.59
Rot. Bonds4

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 71526507) has the molecular formula C17H12ClF2N5O3 and a molecular weight of 407.76 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide
PubChem CID71526507
Molecular FormulaC17H12ClF2N5O3
Molecular Weight407.76 g/mol
Exact Mass407.06
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C17H12ClF2N5O3/c1-2-25-12(3-4-23-25)16(26)24-15-8-21-11(7-22-15)9-5-13-14(6-10(9)18)28-17(19,20)27-13/h3-8H,2H2,1H3,(H,22,24,26)
InChIKeyNIFQNCIKUNCJMR-UHFFFAOYSA-N
XLogP3.59
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.76
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide (CID 71526507) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is NIFQNCIKUNCJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N5O3/c1-2-25-12(3-4-23-25)16(26)24-15-8-21-11(7-22-15)9-5-13-14(6-10(9)18)28-17(19,20)27-13/h3-8H,2H2,1H3,(H,22,24,26).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 407.76 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 71526507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).