N-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide

C18H15N3OS2 — CID 11841117

IUPACN-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccccc1)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C18H15N3OS2/c22-18(19-13-6-2-1-3-7-13)21-15(17-9-5-11-24-17)12-14(20-21)16-8-4-10-23-16/h1-11,15H,12H2,(H,19,22)
InChIKeyANJWYIXDNUDJIM-UHFFFAOYSA-N
MW353.47 g/mol
LogP5.19
Rot. Bonds3

About N-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide

N-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 11841117) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID11841117
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC NameN-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccccc1)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C18H15N3OS2/c22-18(19-13-6-2-1-3-7-13)21-15(17-9-5-11-24-17)12-14(20-21)16-8-4-10-23-16/h1-11,15H,12H2,(H,19,22)
InChIKeyANJWYIXDNUDJIM-UHFFFAOYSA-N
XLogP5.19
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide (CID 11841117) is N-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccccc1)N1N=C(c2cccs2)CC1c1cccs1.
What is the InChIKey of N-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is ANJWYIXDNUDJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2/c22-18(19-13-6-2-1-3-7-13)21-15(17-9-5-11-24-17)12-14(20-21)16-8-4-10-23-16/h1-11,15H,12H2,(H,19,22).
What are the key properties of N-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide?
N-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 11841117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).