4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide

C17H12ClF2N5O3 — CID 123710532

IUPAC4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCc1cc2c(cc1-c1cnc(N(C)C(=O)c3[nH]ncc3Cl)cn1)OC(F)(F)O2
InChIInChI=1S/C17H12ClF2N5O3/c1-8-3-12-13(28-17(19,20)27-12)4-9(8)11-6-22-14(7-21-11)25(2)16(26)15-10(18)5-23-24-15/h3-7H,1-2H3,(H,23,24)
InChIKeySBCPCXNQQUDOPQ-UHFFFAOYSA-N
MW407.76 g/mol
LogP3.43
Rot. Bonds3

About 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide

4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 123710532) has the molecular formula C17H12ClF2N5O3 and a molecular weight of 407.76 g/mol. Its IUPAC name is 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID123710532
Molecular FormulaC17H12ClF2N5O3
Molecular Weight407.76 g/mol
Exact Mass407.06
IUPAC Name4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCc1cc2c(cc1-c1cnc(N(C)C(=O)c3[nH]ncc3Cl)cn1)OC(F)(F)O2
InChIInChI=1S/C17H12ClF2N5O3/c1-8-3-12-13(28-17(19,20)27-12)4-9(8)11-6-22-14(7-21-11)25(2)16(26)15-10(18)5-23-24-15/h3-7H,1-2H3,(H,23,24)
InChIKeySBCPCXNQQUDOPQ-UHFFFAOYSA-N
XLogP3.43
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.76
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide (CID 123710532) is 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide is Cc1cc2c(cc1-c1cnc(N(C)C(=O)c3[nH]ncc3Cl)cn1)OC(F)(F)O2.
What is the InChIKey of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is SBCPCXNQQUDOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N5O3/c1-8-3-12-13(28-17(19,20)27-12)4-9(8)11-6-22-14(7-21-11)25(2)16(26)15-10(18)5-23-24-15/h3-7H,1-2H3,(H,23,24).
What are the key properties of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide?
4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 407.76 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 123710532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).