N-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine

C17H15N5 — CID 118930234

IUPACN-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
SMILESC1=CCC=C(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)C=C1
InChIInChI=1S/C17H15N5/c1-2-4-6-14(5-3-1)21-17-8-16-12(9-18-17)7-15(22-16)13-10-19-20-11-13/h1-3,5-11,22H,4H2,(H,18,21)(H,19,20)
InChIKeyGTNGBTUTWDUCKF-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.76
Rot. Bonds3

About N-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine

N-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine (PubChem CID 118930234) has the molecular formula C17H15N5 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine.

Molecular Properties

Compound NameN-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
PubChem CID118930234
Molecular FormulaC17H15N5
Molecular Weight289.34 g/mol
Exact Mass289.13
IUPAC NameN-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
SMILESC1=CCC=C(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)C=C1
InChIInChI=1S/C17H15N5/c1-2-4-6-14(5-3-1)21-17-8-16-12(9-18-17)7-15(22-16)13-10-19-20-11-13/h1-3,5-11,22H,4H2,(H,18,21)(H,19,20)
InChIKeyGTNGBTUTWDUCKF-UHFFFAOYSA-N
XLogP3.76
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine?
The IUPAC name of N-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine (CID 118930234) is N-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine.
What is the SMILES notation for N-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine?
The canonical SMILES for N-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine is C1=CCC=C(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)C=C1.
What is the InChIKey of N-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine?
The InChIKey is GTNGBTUTWDUCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5/c1-2-4-6-14(5-3-1)21-17-8-16-12(9-18-17)7-15(22-16)13-10-19-20-11-13/h1-3,5-11,22H,4H2,(H,18,21)(H,19,20).
What are the key properties of N-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine?
N-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine has a molecular weight of 289.34 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohepta-1,4,6-trien-1-yl-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine is sourced from PubChem (CID 118930234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).