5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine

C18H21N4+ — CID 143731633

IUPAC5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC1(C)CC=C(c2cnc3[nH]cc(C4=C[NH2+]N=C4)c3c2)CC1
InChIInChI=1S/C18H20N4/c1-18(2)5-3-12(4-6-18)13-7-15-16(14-9-21-22-10-14)11-20-17(15)19-8-13/h3,7-11H,4-6H2,1-2H3,(H,19,20)(H,21,22)/p+1
InChIKeyIAHWTFKNFNVBLH-UHFFFAOYSA-O
MW293.39 g/mol
LogP3.06
Rot. Bonds2

About 5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine

5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 143731633) has the molecular formula C18H21N4+ and a molecular weight of 293.39 g/mol. Its IUPAC name is 5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID143731633
Molecular FormulaC18H21N4+
Molecular Weight293.39 g/mol
Exact Mass293.18
IUPAC Name5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC1(C)CC=C(c2cnc3[nH]cc(C4=C[NH2+]N=C4)c3c2)CC1
InChIInChI=1S/C18H20N4/c1-18(2)5-3-12(4-6-18)13-7-15-16(14-9-21-22-10-14)11-20-17(15)19-8-13/h3,7-11H,4-6H2,1-2H3,(H,19,20)(H,21,22)/p+1
InChIKeyIAHWTFKNFNVBLH-UHFFFAOYSA-O
XLogP3.06
TPSA57.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
CID 143731842
5-(cyclopenten-1-yl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 59238861
[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
CID 24992437
3-(4,4-dimethylcyclohexen-1-yl)-N-methylaniline
CID 156557152
4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 123335356
3-cyclohepta-1,3,6-trien-1-yl-5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 143540440
4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 135436688
ethane;5-fluoro-3-(5-fluoropyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144524176
3-(3,5-difluorophenyl)-5-methyl-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine
CID 146333363
N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206403
3-(2-methoxy-3-pyridinyl)-5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 59700021
3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenol
CID 59699898

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 143731633) is 5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine is CC1(C)CC=C(c2cnc3[nH]cc(C4=C[NH2+]N=C4)c3c2)CC1.
What is the InChIKey of 5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IAHWTFKNFNVBLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4/c1-18(2)5-3-12(4-6-18)13-7-15-16(14-9-21-22-10-14)11-20-17(15)19-8-13/h3,7-11H,4-6H2,1-2H3,(H,19,20)(H,21,22)/p+1.
What are the key properties of 5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine?
5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 293.39 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 143731633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).