4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine

C19H21N7O2 — CID 50965274

IUPAC4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine
SMILESC1=C(c2cnn(-c3ccc4c(c3)OCO4)c2)CCN(CCCn2cnnn2)C1
InChIInChI=1S/C19H21N7O2/c1(7-25-13-20-22-23-25)6-24-8-4-15(5-9-24)16-11-21-26(12-16)17-2-3-18-19(10-17)28-14-27-18/h2-4,10-13H,1,5-9,14H2
InChIKeyNTUVABVGOPNHEO-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.77
Rot. Bonds6

About 4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine

4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine (PubChem CID 50965274) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine
PubChem CID50965274
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine
SMILESC1=C(c2cnn(-c3ccc4c(c3)OCO4)c2)CCN(CCCn2cnnn2)C1
InChIInChI=1S/C19H21N7O2/c1(7-25-13-20-22-23-25)6-24-8-4-15(5-9-24)16-11-21-26(12-16)17-2-3-18-19(10-17)28-14-27-18/h2-4,10-13H,1,5-9,14H2
InChIKeyNTUVABVGOPNHEO-UHFFFAOYSA-N
XLogP1.77
TPSA83.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine
CID 97129862
4-(1-butylpyrazol-4-yl)-1-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine
CID 56700573
1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 14970532
N-(4-ethylphenyl)-2-[4-[1-(4-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 46320901
N-(2-ethylphenyl)-2-[4-[1-(4-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 53027049
N-(2-chloro-4-methylphenyl)-2-[4-[1-(4-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 53027038
ethyl 4-[[2-[4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 53026986
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 53027240
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 110854151
1-butyl-4-phenyl-3,6-dihydro-2H-pyridine;hydrochloride
CID 3031486
N-[(4-chlorophenyl)methyl]-2-[4-[1-(4-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 53027057
1-[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(tetrazol-1-yl)propan-1-one
CID 46990457

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine (CID 50965274) is 4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine is C1=C(c2cnn(-c3ccc4c(c3)OCO4)c2)CCN(CCCn2cnnn2)C1.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine?
The InChIKey is NTUVABVGOPNHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1(7-25-13-20-22-23-25)6-24-8-4-15(5-9-24)16-11-21-26(12-16)17-2-3-18-19(10-17)28-14-27-18/h2-4,10-13H,1,5-9,14H2.
What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine?
4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine has a molecular weight of 379.42 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[3-(tetrazol-1-yl)propyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 50965274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).