3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine

C21H17ClN4O3 — CID 102167995

IUPAC3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine
SMILESCOc1ccc(C2=NN(c3ccc(Cl)nn3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C21H17ClN4O3/c1-27-15-5-2-13(3-6-15)16-11-17(14-4-7-18-19(10-14)29-12-28-18)26(25-16)21-9-8-20(22)23-24-21/h2-10,17H,11-12H2,1H3
InChIKeyHTLQOTNELQFKCC-UHFFFAOYSA-N
MW408.85 g/mol
LogP4.22
Rot. Bonds4

About 3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine

3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine (PubChem CID 102167995) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine
PubChem CID102167995
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine
SMILESCOc1ccc(C2=NN(c3ccc(Cl)nn3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C21H17ClN4O3/c1-27-15-5-2-13(3-6-15)16-11-17(14-4-7-18-19(10-14)29-12-28-18)26(25-16)21-9-8-20(22)23-24-21/h2-10,17H,11-12H2,1H3
InChIKeyHTLQOTNELQFKCC-UHFFFAOYSA-N
XLogP4.22
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93227291
(3S)-2-(3,4-dichlorophenyl)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazole
CID 26723226
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93227294
3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46502755
(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7277243
5-(4-methoxyphenyl)-3-naphthalen-2-yl-2-phenyl-3,4-dihydropyrazole
CID 71525008
5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3142864
(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7380769
N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 93130618
2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methoxypyridine
CID 54440320
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3142879
(3S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7453358

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine (CID 102167995) is 3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine is COc1ccc(C2=NN(c3ccc(Cl)nn3)C(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine?
The InChIKey is HTLQOTNELQFKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-27-15-5-2-13(3-6-15)16-11-17(14-4-7-18-19(10-14)29-12-28-18)26(25-16)21-9-8-20(22)23-24-21/h2-10,17H,11-12H2,1H3.
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine?
3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine has a molecular weight of 408.85 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine is sourced from PubChem (CID 102167995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).