2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile

C18H15N7S — CID 73332221

IUPAC2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2cc3[nH]nc(-c4cnn(C)c4)c3s2)C(C#N)=C(C)N1
InChIInChI=1S/C18H15N7S/c1-9-12(5-19)16(13(6-20)10(2)22-9)15-4-14-18(26-15)17(24-23-14)11-7-21-25(3)8-11/h4,7-8,16,22H,1-3H3,(H,23,24)
InChIKeyMTCURNQJLICJOX-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.31
Rot. Bonds2

About 2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile

2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 73332221) has the molecular formula C18H15N7S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID73332221
Molecular FormulaC18H15N7S
Molecular Weight361.43 g/mol
Exact Mass361.11
IUPAC Name2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2cc3[nH]nc(-c4cnn(C)c4)c3s2)C(C#N)=C(C)N1
InChIInChI=1S/C18H15N7S/c1-9-12(5-19)16(13(6-20)10(2)22-9)15-4-14-18(26-15)17(24-23-14)11-7-21-25(3)8-11/h4,7-8,16,22H,1-3H3,(H,23,24)
InChIKeyMTCURNQJLICJOX-UHFFFAOYSA-N
XLogP3.31
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile (CID 73332221) is 2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile is CC1=C(C#N)C(c2cc3[nH]nc(-c4cnn(C)c4)c3s2)C(C#N)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is MTCURNQJLICJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7S/c1-9-12(5-19)16(13(6-20)10(2)22-9)15-4-14-18(26-15)17(24-23-14)11-7-21-25(3)8-11/h4,7-8,16,22H,1-3H3,(H,23,24).
What are the key properties of 2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile?
2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 361.43 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-thieno[3,2-c]pyrazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 73332221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).