3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole

C52H56N16 — CID 139179922

IUPAC3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole
SMILESCn1cccc1-c1cc(-c2cccn2C)[nH]n1.Cn1cccc1-c1cc(-c2cccn2C)[nH]n1.Cn1cccc1-c1cc(-c2cccn2C)[nH]n1.Cn1cccc1-c1cc(-c2cccn2C)[nH]n1
InChIInChI=1S/4C13H14N4/c4*1-16-7-3-5-12(16)10-9-11(15-14-10)13-6-4-8-17(13)2/h4*3-9H,1-2H3,(H,14,15)
InChIKeyLPCIVRAQLZCOJD-UHFFFAOYSA-N
MW905.13 g/mol
LogP9.68
Rot. Bonds8

About 3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole

3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole (PubChem CID 139179922) has the molecular formula C52H56N16 and a molecular weight of 905.13 g/mol. Its IUPAC name is 3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole
PubChem CID139179922
Molecular FormulaC52H56N16
Molecular Weight905.13 g/mol
Exact Mass904.49
IUPAC Name3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole
SMILESCn1cccc1-c1cc(-c2cccn2C)[nH]n1.Cn1cccc1-c1cc(-c2cccn2C)[nH]n1.Cn1cccc1-c1cc(-c2cccn2C)[nH]n1.Cn1cccc1-c1cc(-c2cccn2C)[nH]n1
InChIInChI=1S/4C13H14N4/c4*1-16-7-3-5-12(16)10-9-11(15-14-10)13-6-4-8-17(13)2/h4*3-9H,1-2H3,(H,14,15)
InChIKeyLPCIVRAQLZCOJD-UHFFFAOYSA-N
XLogP9.68
TPSA154.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.13
LogP ≤ 59.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[5-(5-pyridin-2-yl-1H-pyrazol-3-yl)-2H-pyrazol-3-yl]pyridine
CID 340685
bis(3,5-dimethyl-1H-pyrazole);platinum(2+);2-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;chloride
CID 139141458
5,10,15,20-Tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)-21,22,23,24-tetrahydroporphyrin
CID 53980392
5,10,15,20-Tetra-1H-pyrazol-4-yl-21H,23H-porphine
CID 141422818
3,5-dimethyl-1H-pyrazole;3,5-dimethylpyrazol-1-ide;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57772378
3,5-dimethyl-1H-pyrazole;3,5-dimethylpyrazol-1-ide;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hydrochloride
CID 158128049
2-(5-methyl-1H-pyrazol-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;platinum(2+)
CID 160151299
chloroplatinum(1+);bis(3,5-dimethyl-1H-pyrazole);3,5-dimethylpyrazol-1-ide;platinum(2+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hydrochloride
CID 160201099
5-(2-methylpyrazol-3-yl)-7-(2-methylpyrrolidin-1-yl)-3-(1H-pyrazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine
CID 169965185
5,10,15,20-Tetra(pyrazol-1-yl)-21,22,23,24-tetrahydroporphyrin
CID 91428846
2,4-bis[bis(1H-pyrazol-5-yl)methyl]pyridine
CID 91561698
2-[1-(dimethylamino)-5-[1-(dimethylamino)pyrrol-2-yl]pyrrol-2-yl]-5-[1-(dimethylamino)pyrrol-2-yl]-N,N-dimethylpyrrol-1-amine
CID 101375652

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole?
The IUPAC name of 3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole (CID 139179922) is 3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole.
What is the SMILES notation for 3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole?
The canonical SMILES for 3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole is Cn1cccc1-c1cc(-c2cccn2C)[nH]n1.Cn1cccc1-c1cc(-c2cccn2C)[nH]n1.Cn1cccc1-c1cc(-c2cccn2C)[nH]n1.Cn1cccc1-c1cc(-c2cccn2C)[nH]n1.
What is the InChIKey of 3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole?
The InChIKey is LPCIVRAQLZCOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H14N4/c4*1-16-7-3-5-12(16)10-9-11(15-14-10)13-6-4-8-17(13)2/h4*3-9H,1-2H3,(H,14,15).
What are the key properties of 3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole?
3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole has a molecular weight of 905.13 g/mol, XLogP of 9.68, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1-methylpyrrol-2-yl)-1H-pyrazole is sourced from PubChem (CID 139179922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).