5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C17H21N3S2 — CID 29029582

IUPAC5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESc1ccc(-c2n[nH]c3c2CN(C2CSCCSC2)CC3)cc1
InChIInChI=1S/C17H21N3S2/c1-2-4-13(5-3-1)17-15-10-20(7-6-16(15)18-19-17)14-11-21-8-9-22-12-14/h1-5,14H,6-12H2,(H,18,19)
InChIKeySFELALSLBSUTFB-UHFFFAOYSA-N
MW331.51 g/mol
LogP3.28
Rot. Bonds2

About 5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 29029582) has the molecular formula C17H21N3S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID29029582
Molecular FormulaC17H21N3S2
Molecular Weight331.51 g/mol
Exact Mass331.12
IUPAC Name5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESc1ccc(-c2n[nH]c3c2CN(C2CSCCSC2)CC3)cc1
InChIInChI=1S/C17H21N3S2/c1-2-4-13(5-3-1)17-15-10-20(7-6-16(15)18-19-17)14-11-21-8-9-22-12-14/h1-5,14H,6-12H2,(H,18,19)
InChIKeySFELALSLBSUTFB-UHFFFAOYSA-N
XLogP3.28
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-sulfonamide
CID 30852918
2-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetamide
CID 56745125
4-[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]morpholine
CID 154568126
2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-1-piperidin-4-ylethanol;dihydrochloride
CID 154919752
(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-thiophen-3-ylmethanone
CID 42513893
N,3-diphenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435107
3-phenyl-N-(1,2-thiazol-3-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121442719
furan-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 53185455
oxolan-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 45233016
6-[[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrimidine-2,4-dione
CID 56749783
(4-phenyl-1H-imidazol-5-yl)-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 56754225
ethyl 4-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate
CID 42196962

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 29029582) is 5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is c1ccc(-c2n[nH]c3c2CN(C2CSCCSC2)CC3)cc1.
What is the InChIKey of 5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is SFELALSLBSUTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S2/c1-2-4-13(5-3-1)17-15-10-20(7-6-16(15)18-19-17)14-11-21-8-9-22-12-14/h1-5,14H,6-12H2,(H,18,19).
What are the key properties of 5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 331.51 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 29029582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).