2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one

C17H15F2N3OS — CID 68603807

IUPAC2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2c3c([nH]n12)CCCC3
InChIInChI=1S/C17H15F2N3OS/c18-12-5-3-7-14(16(12)19)24-9-10-8-15(23)22-17(20-10)11-4-1-2-6-13(11)21-22/h3,5,7-8,21H,1-2,4,6,9H2
InChIKeyKPZUWRZYHUTDRI-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.47
Rot. Bonds3

About 2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one

2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one (PubChem CID 68603807) has the molecular formula C17H15F2N3OS and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one
PubChem CID68603807
Molecular FormulaC17H15F2N3OS
Molecular Weight347.39 g/mol
Exact Mass347.09
IUPAC Name2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2c3c([nH]n12)CCCC3
InChIInChI=1S/C17H15F2N3OS/c18-12-5-3-7-14(16(12)19)24-9-10-8-15(23)22-17(20-10)11-4-1-2-6-13(11)21-22/h3,5,7-8,21H,1-2,4,6,9H2
InChIKeyKPZUWRZYHUTDRI-UHFFFAOYSA-N
XLogP3.47
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one?
The IUPAC name of 2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one (CID 68603807) is 2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one.
What is the SMILES notation for 2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one?
The canonical SMILES for 2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one is O=c1cc(CSc2cccc(F)c2F)nc2c3c([nH]n12)CCCC3.
What is the InChIKey of 2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one?
The InChIKey is KPZUWRZYHUTDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3OS/c18-12-5-3-7-14(16(12)19)24-9-10-8-15(23)22-17(20-10)11-4-1-2-6-13(11)21-22/h3,5,7-8,21H,1-2,4,6,9H2.
What are the key properties of 2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one?
2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one has a molecular weight of 347.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)sulfanylmethyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-b]indazol-4-one is sourced from PubChem (CID 68603807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).