4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one

C14H15Cl2N3OS — CID 71856956

IUPAC4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
SMILESO=C(CCCc1cc(Cl)sc1Cl)N1CCc2[nH]ncc2C1
InChIInChI=1S/C14H15Cl2N3OS/c15-12-6-9(14(16)21-12)2-1-3-13(20)19-5-4-11-10(8-19)7-17-18-11/h6-7H,1-5,8H2,(H,17,18)
InChIKeyPIBIJQCOHIWGPX-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.69
Rot. Bonds4

About 4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one

4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one (PubChem CID 71856956) has the molecular formula C14H15Cl2N3OS and a molecular weight of 344.27 g/mol. Its IUPAC name is 4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one.

Molecular Properties

Compound Name4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
PubChem CID71856956
Molecular FormulaC14H15Cl2N3OS
Molecular Weight344.27 g/mol
Exact Mass343.03
IUPAC Name4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
SMILESO=C(CCCc1cc(Cl)sc1Cl)N1CCc2[nH]ncc2C1
InChIInChI=1S/C14H15Cl2N3OS/c15-12-6-9(14(16)21-12)2-1-3-13(20)19-5-4-11-10(8-19)7-17-18-11/h6-7H,1-5,8H2,(H,17,18)
InChIKeyPIBIJQCOHIWGPX-UHFFFAOYSA-N
XLogP3.69
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The IUPAC name of 4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one (CID 71856956) is 4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one.
What is the SMILES notation for 4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The canonical SMILES for 4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one is O=C(CCCc1cc(Cl)sc1Cl)N1CCc2[nH]ncc2C1.
What is the InChIKey of 4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The InChIKey is PIBIJQCOHIWGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3OS/c15-12-6-9(14(16)21-12)2-1-3-13(20)19-5-4-11-10(8-19)7-17-18-11/h6-7H,1-5,8H2,(H,17,18).
What are the key properties of 4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one has a molecular weight of 344.27 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one is sourced from PubChem (CID 71856956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).